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LongText Report for: 2J3D-pdb

Name Class
2J3D-pdb
HEADER    HYDROLASE                               20-AUG-06   2J3D              
TITLE     NATIVE MONOCLINIC FORM OF TORPEDO ACETYLCHOLINESTERASE                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ACETYLCHOLINESTERASE;                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 22-564;                                           
COMPND   5 SYNONYM: ACHE;                                                       
COMPND   6 EC: 3.1.1.7                                                          
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA;                            
SOURCE   4 ORGANISM_COMMON: PACIFIC ELECTRIC RAY                                
KEYWDS    HYDROLASE, ALZHEIMER'S DISEASE, ALTERNATIVE SPLICING,                 
KEYWDS   2 NERVE, MUSCLE, NEUROTRANSMITTER DEGRADATION,                         
KEYWDS   3 CHOLINESTERASE, SYNAPSE, GPI-ANCHOR, LIPOPROTEIN,                    
KEYWDS   4 GLYCOPROTEIN, SERINE HYDROLASE, SERINE ESTERASE, MEMBRANE,           
KEYWDS   5 HYDROLASE                                                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.HAREL,J.L.SUSSMAN                                                   
REVDAT   1   24-JUN-08 2J3D    0                                                
JRNL        AUTH   M.HAREL,J.L.SUSSMAN                                          
JRNL        TITL   NATIVE MONOCLINIC FORM OF TORPEDO                            
JRNL        TITL 2 ACETYLCHOLINESTERASE                                         
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. 2.6  ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,                     
REMARK   3                 GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,             
REMARK   3                 PANNU,READ,RICE,SIMONSON,WARREN                      
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.6                            
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 33.8                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   OUTLIER CUTOFF HIGH (RMS(ABS(F))) : 4121275                        
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 27514                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.2170                          
REMARK   3   FREE R VALUE                     : 0.2606                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.0                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 2752                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.005                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.6                          
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.76                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 96.0                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3958                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.315                        
REMARK   3   BIN FREE R VALUE                    : 0.354                        
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 10.0                         
REMARK   3   BIN FREE R VALUE SET COUNT          : 440                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.017                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 4245                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 47                                      
REMARK   3   SOLVENT ATOMS            : 98                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 23.8                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.9                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.92                                                 
REMARK   3    B22 (A**2) : 2.77                                                 
REMARK   3    B33 (A**2) : -5.69                                                
REMARK   3    B12 (A**2) : 0.000                                                
REMARK   3    B13 (A**2) : -0.81                                                
REMARK   3    B23 (A**2) : 0.000                                                
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.32                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.45                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.0                             
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.39                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.52                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.007                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.3                             
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.6                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.88                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NONE                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) :  1.21 ;   1.5                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) :  2.04 ;   2.0                
REMARK   3   SIDE-CHAIN BOND              (A**2) :  1.76 ;   2.0                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) :  2.72 ;   2.5                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.336285                                             
REMARK   3   BSOL        : 18.4348                                              
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) :  NULL ;  NULL                
REMARK   3   GROUP  1  B-FACTOR           (A**2) :  NULL ;  NULL                
REMARK   3   GROUP  2  POSITIONAL            (A) :  NULL ;  NULL                
REMARK   3   GROUP  2  B-FACTOR           (A**2) :  NULL ;  NULL                
REMARK   3   GROUP  3  POSITIONAL            (A) :  NULL ;  NULL                
REMARK   3   GROUP  3  B-FACTOR           (A**2) :  NULL ;  NULL                
REMARK   3   GROUP  4  POSITIONAL            (A) :  NULL ;  NULL                
REMARK   3   GROUP  4  B-FACTOR           (A**2) :  NULL ;  NULL                
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  TOPOLOGY FILE   1  : PROTEIN.TOP                                    
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  TOPOLOGY FILE   2  : WATER.TOP                                      
REMARK   3  PARAMETER FILE  3  : ION.PARAM                                      
REMARK   3  TOPOLOGY FILE   3  : ION.TOP                                        
REMARK   3  PARAMETER FILE  4  : CARBOHYDRATE.PARAM                             
REMARK   3  TOPOLOGY FILE   4  : CARBOHYDRATE.TOP                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2J3D COMPLIES WITH FORMAT V. 3.1, 01-AUG-2007                        
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY EBI  ON 21-AUG-2006.                
REMARK 100 THE EBI ID CODE IS EBI-29743.                                        
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-JUL-2006                        
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU                             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : MULTIWIRE                          
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27043                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.60                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 33.80                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.4                               
REMARK 200  DATA REDUNDANCY                : 3.1                                
REMARK 200  R MERGE                    (I) : 0.13                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 8.90                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.70                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.1                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.44                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.60                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1EA5                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 64.7                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.5                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       64.37000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       52.74500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       64.37000            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       52.74500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY.  THE REMARK MAY ALSO PROVIDE INFORMATION ON              
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 GENERATING THE BIOMOLECULE                                           
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE:  1                                                      
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ASP A     1                                                      
REMARK 465     ASP A     2                                                      
REMARK 465     HIS A     3                                                      
REMARK 465     CYS A   537                                                      
REMARK 465     ASP A   538                                                      
REMARK 465     GLY A   539                                                      
REMARK 465     GLU A   540                                                      
REMARK 465     LEU A   541                                                      
REMARK 465     SER A   542                                                      
REMARK 465     SER A   543                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ALA A 536    CA   C    O    CB                                   
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500                                                                      
REMARK 500   CG2  THR A   535     CG2  THR A   535     2555      2.20           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    PRO A  38      108.06    -51.18                                   
REMARK 500    PRO A  39       55.28    -67.16                                   
REMARK 500    ASN A  42       -8.60    -54.84                                   
REMARK 500    PHE A  45      -21.49     81.47                                   
REMARK 500    ALA A  60       62.19   -114.68                                   
REMARK 500    SER A 108       78.63   -151.91                                   
REMARK 500    GLU A 140       60.81     34.59                                   
REMARK 500    LEU A 158       79.87   -117.32                                   
REMARK 500    ALA A 164       68.68   -163.92                                   
REMARK 500    THR A 193       57.05   -147.34                                   
REMARK 500    SER A 200     -122.50     52.88                                   
REMARK 500    THR A 317     -159.37   -148.20                                   
REMARK 500    ASP A 326       63.95   -117.96                                   
REMARK 500    ASP A 380       56.67   -146.99                                   
REMARK 500    VAL A 400      -64.31   -121.67                                   
REMARK 500    ASN A 424       26.66   -141.08                                   
REMARK 500    HIS A 486       -6.84     51.37                                   
REMARK 500    SER A 487      159.21    -41.85                                   
REMARK 500    ARG A 515       74.31     33.41                                   
REMARK 500    LEU A 516      107.78    -56.67                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
REMARK 620   SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                           
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A1539  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 264   ND1                                                    
REMARK 620 2 GLU A 261   OE1  94.3                                              
REMARK 620 3 GLU A 261   OE2  89.1  51.8                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A1540  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A 139   OE2                                                    
REMARK 620 2 HIS A 471   ND1  98.0                                              
REMARK 620 3  MG A1543  MG    52.6  75.6                                        
REMARK 620 4 GLU A 139   OE1  57.6  81.7 100.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A1541  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A 392   OD2                                                    
REMARK 620 2 ASP A 326   OD1  69.4                                              
REMARK 620 3 HOH A2078   O    57.1  63.0                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A1543  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A 139   OE2                                                    
REMARK 620 2 HIS A 471   ND1  93.5                                              
REMARK 620 3  MG A1540  MG    68.7  53.0                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 1536                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 1537                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 1538                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 1539                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 1540                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 1541                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 1542                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 1543                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1ACJ   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH TACRINE                         
REMARK 900 RELATED ID: 1ACL   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH DECAMETHONIUM                   
REMARK 900 RELATED ID: 1AMN   RELATED DB: PDB                                   
REMARK 900  TRANSITION STATE ANALOG: ACETYLCHOLINESTERASE                       
REMARK 900  COMPLEXED WITH M-(N,N,N-TRIMETHYLAMMONIO)                           
REMARK 900  TRIFLUOROACETOPHENONE                                               
REMARK 900 RELATED ID: 1AX9   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM,                    
REMARK 900  LAUE DATA                                                           
REMARK 900 RELATED ID: 1CFJ   RELATED DB: PDB                                   
REMARK 900  METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED)                    
REMARK 900  OBTAINED BY REACTION WITH O-                                        
REMARK 900  ISOPROPYLMETHYLPHOSPHONOFLUORIDATE (GB, SARIN)                      
REMARK 900 RELATED ID: 1DX6   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH                    
REMARK 900   (-)-GALANTHAMINE AT 2.3A RESOLUTION                                
REMARK 900 RELATED ID: 1E3Q   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED                  
REMARK 900   WITH BW284C51                                                      
REMARK 900 RELATED ID: 1E66   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH                    
REMARK 900   (-)-HUPRINE X AT 2.1A RESOLUTION                                   
REMARK 900 RELATED ID: 1EA5   RELATED DB: PDB                                   
REMARK 900  NATIVE ACETYLCHOLINESTERASE (E.C. 3.1.1.7                           
REMARK 900  ) FROM TORPEDO CALIFORNICA AT 1.8A                                  
REMARK 900  RESOLUTION                                                          
REMARK 900 RELATED ID: 1EEA   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE                                                
REMARK 900 RELATED ID: 1EVE   RELATED DB: PDB                                   
REMARK 900  THREE DIMENSIONAL STRUCTURE OF THE ANTI-                            
REMARK 900  ALZHEIMER DRUG, E2020 (ARICEPT), COMPLEXED                          
REMARK 900  WITH ITS TARGET ACETYLCHOLINESTERASE                                
REMARK 900 RELATED ID: 1FSS   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH FASCICULIN-                     
REMARK 900  II                                                                  
REMARK 900 RELATED ID: 1GPK   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXE WITH                     
REMARK 900   (+)-HUPERZINE A AT 2.1A RESOLUTION                                 
REMARK 900 RELATED ID: 1GPN   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH                    
REMARK 900   HUPERZINE B AT 2.35A RESOLUTION                                    
REMARK 900 RELATED ID: 1GQR   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C. 3.1.1.7)                                 
REMARK 900  COMPLEXED WITH RIVASTIGMINE                                         
REMARK 900 RELATED ID: 1GQS   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C. 3.1.1.7)                                 
REMARK 900  COMPLEXED WITH NAP                                                  
REMARK 900 RELATED ID: 1H22   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1                         
REMARK 900  .1.7) COMPLEXED WITH (S,S)-(-)-BIS(10)-                             
REMARK 900  HUPERZINE A-LIKE INHIBITOR AT 2.15A                                 
REMARK 900  RESOLUTION                                                          
REMARK 900 RELATED ID: 1H23   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1                         
REMARK 900  .1.7) COMPLEXED WITH (S,S)-(-)-BIS(12)-                             
REMARK 900  HUPERZINE A-LIKE INHIBITOR AT 2.15A                                 
REMARK 900  RESOLUTION                                                          
REMARK 900 RELATED ID: 1HBJ   RELATED DB: PDB                                   
REMARK 900  X-RAY CRYSTAL STRUCTURE OF COMPLEX BETWEEN                          
REMARK 900  TORPEDO CALIFORNICA ACHE AND A REVERSIBLE                           
REMARK 900  INHIBITOR, 4-AMINO-5-FLUORO-2-METHYL-3-(                            
REMARK 900  3-TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE                         
REMARK 900 RELATED ID: 1JGA   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF THE DIISOPROPYLPHOSPHORYL-                     
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH 1,7-                            
REMARK 900  HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME                         
REMARK 900 RELATED ID: 1JGB   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF THE DIISOPROPYLPHOSPHORYL-                     
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH 1,3-                            
REMARK 900  PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME                         
REMARK 900 RELATED ID: 1JJB   RELATED DB: PDB                                   
REMARK 900  A NEUTRAL MOLECULE IN CATION-BINDING SITE:                          
REMARK 900  SPECIFIC BINDINGOF PEG-SH TO                                        
REMARK 900  ACETYLCHOLINESTERASE FROM TORPEDO CALIFORNICA                       
REMARK 900 RELATED ID: 1OCE   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH MF268                           
REMARK 900 RELATED ID: 1ODC   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1                         
REMARK 900  .1.7) COMPLEXED WITH N-4'-QUINOLYL-N'-9                             
REMARK 900  "-(1",2",3",4"-TETRAHYDROACRIDINYL)-1,8-                            
REMARK 900  DIAMINOOCTANE AT 2.2A RESOLUTION                                    
REMARK 900 RELATED ID: 1QID   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT A) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QIE   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT B) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QIF   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT C) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QIG   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT D) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QIH   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT E) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QII   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT F) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QIJ   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT G) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QIK   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT H) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QIM   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT I) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QTI   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE                                                
REMARK 900 RELATED ID: 1SOM   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE INHIBITED                  
REMARK 900   BY NERVE AGENT GD (SOMAN).                                         
REMARK 900 RELATED ID: 1U65   RELATED DB: PDB                                   
REMARK 900  ACHE W. CPT-11                                                      
REMARK 900 RELATED ID: 1UT6   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1                         
REMARK 900  .1.7) COMPLEXED WITH N-9-(1',2',3',4                                
REMARK 900  '-TETRAHYDROACRIDINYL)-1,8- DIAMINOOCTANE AT                        
REMARK 900  2.4 ANGSTROMS RESOLUTION.                                           
REMARK 900 RELATED ID: 1VOT   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH HUPERZINE A                     
REMARK 900 RELATED ID: 1VXO   RELATED DB: PDB                                   
REMARK 900  METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED)                    
REMARK 900  OBTAINED BY REACTION WITH O-ETHYL-S-[2-[                            
REMARK 900  BIS(1-METHYLETHYL) AMINO]ETHYL]                                     
REMARK 900  METHYLPHOSPHONOTHIOATE (VX)                                         
REMARK 900 RELATED ID: 1VXR   RELATED DB: PDB                                   
REMARK 900  O-ETHYLMETHYLPHOSPHONYLATED ACETYLCHOLINESTERASE                    
REMARK 900  OBTAINED BY REACTION WITH O-ETHYL-S-[2-[                            
REMARK 900  BIS(1-METHYLETHYL) AMINO]ETHYL]                                     
REMARK 900  METHYLPHOSPHONOTHIOATE (VX)                                         
REMARK 900 RELATED ID: 1W4L   RELATED DB: PDB                                   
REMARK 900  COMPLEX OF TCACHE WITH BIS-ACTING                                   
REMARK 900  GALANTHAMINE DERIVATIVE                                             
REMARK 900 RELATED ID: 1W6R   RELATED DB: PDB                                   
REMARK 900  COMPLEX OF TCACHE WITH GALANTHAMINE DERIVATIVE                      
REMARK 900 RELATED ID: 1W75   RELATED DB: PDB                                   
REMARK 900  NATIVE ORTHORHOMBIC FORM OF TORPEDO                                 
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE (ACHE)                             
REMARK 900 RELATED ID: 1W76   RELATED DB: PDB                                   
REMARK 900  ORTHORHOMBIC FORM OF TORPEDO CALIFORNICA                            
REMARK 900  ACETYLCHOLINESTERASE (ACHE) COMPLEXED WITH BIS-                     
REMARK 900  ACTING GALANTHAMINE DERIVATIVE                                      
REMARK 900 RELATED ID: 1ZGB   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF TORPEDO                                        
REMARK 900  CALIFORNICAACETYLCHOLINESTERASE IN COMPLEX WITH                     
REMARK 900  AN (R)-TACRINE(10)-HUPYRIDONE INHIBITOR.                            
REMARK 900 RELATED ID: 1ZGC   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF TORPEDO                                        
REMARK 900  CALIFORNICAACETYLCHOLINESTERASE IN COMPLEX WITH                     
REMARK 900  AN (RS)-TACRINE(10)-HUPYRIDONE INHIBITOR.                           
REMARK 900 RELATED ID: 2ACE   RELATED DB: PDB                                   
REMARK 900  NATIVE ACETYLCHOLINESTERASE FROM TORPEDO                            
REMARK 900  CALIFORNICA                                                         
REMARK 900 RELATED ID: 2ACK   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM,                    
REMARK 900  MONOCHROMATIC DATA                                                  
REMARK 900 RELATED ID: 2C4H   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH 500MM ACETYLTHIOCHOLINE                                
REMARK 900 RELATED ID: 2C58   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH 20MM ACETYLTHIOCHOLINE                                 
REMARK 900 RELATED ID: 2C5F   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH A NON HYDROLYSABLE SUBSTRATE                           
REMARK 900  ANALOGUE, 4-OXO-N,N,N-TRIMETHYLAMMONIUM                             
REMARK 900 RELATED ID: 2C5G   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH 20MM THIOCHOLINE                                       
REMARK 900 RELATED ID: 2CEK   RELATED DB: PDB                                   
REMARK 900  CONFORMATIONAL FLEXIBILITY IN THE PERIPHERAL                        
REMARK 900  SITE OF TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                    
REMARK 900   REVEALED BY THE COMPLEX STRUCTURE WITH A                           
REMARK 900  BIFUNCTIONAL INHIBITOR                                              
REMARK 900 RELATED ID: 2CKM   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED                  
REMARK 900   WITH ALKYLENE-LINKED BIS-TACRINE DIMER (7                          
REMARK 900   CARBON LINKER)                                                     
REMARK 900 RELATED ID: 2CMF   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED                  
REMARK 900   WITH ALKYLENE-LINKED BIS-TACRINE DIMER (5                          
REMARK 900   CARBON LINKER)                                                     
REMARK 900 RELATED ID: 2DFP   RELATED DB: PDB                                   
REMARK 900  X-RAY STRUCTURE OF AGED DI-ISOPROPYL-                               
REMARK 900  PHOSPHORO-FLUORIDATE (DFP) BOUND TO                                 
REMARK 900  ACETYLCHOLINESTERASE                                                
REMARK 900 RELATED ID: 3ACE   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF (R)-E2020 BOUND                                
REMARK 900  ACETYLCHOLINESTERASE COMPLEX, 3 STRUCTURES                          
REMARK 900 RELATED ID: 4ACE   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF (S)-E2020 BOUND                                
REMARK 900  ACETYLCHOLINESTERASE COMPLEX, 3 STRUCTURES                          
DBREF  2J3D A    1   543  UNP    P04058   ACES_TORCA      22    564             
SEQRES   1 A  543  ASP ASP HIS SER GLU LEU LEU VAL ASN THR LYS SER GLY          
SEQRES   2 A  543  LYS VAL MET GLY THR ARG VAL PRO VAL LEU SER SER HIS          
SEQRES   3 A  543  ILE SER ALA PHE LEU GLY ILE PRO PHE ALA GLU PRO PRO          
SEQRES   4 A  543  VAL GLY ASN MET ARG PHE ARG ARG PRO GLU PRO LYS LYS          
SEQRES   5 A  543  PRO TRP SER GLY VAL TRP ASN ALA SER THR TYR PRO ASN          
SEQRES   6 A  543  ASN CYS GLN GLN TYR VAL ASP GLU GLN PHE PRO GLY PHE          
SEQRES   7 A  543  SER GLY SER GLU MET TRP ASN PRO ASN ARG GLU MET SER          
SEQRES   8 A  543  GLU ASP CYS LEU TYR LEU ASN ILE TRP VAL PRO SER PRO          
SEQRES   9 A  543  ARG PRO LYS SER THR THR VAL MET VAL TRP ILE TYR GLY          
SEQRES  10 A  543  GLY GLY PHE TYR SER GLY SER SER THR LEU ASP VAL TYR          
SEQRES  11 A  543  ASN GLY LYS TYR LEU ALA TYR THR GLU GLU VAL VAL LEU          
SEQRES  12 A  543  VAL SER LEU SER TYR ARG VAL GLY ALA PHE GLY PHE LEU          
SEQRES  13 A  543  ALA LEU HIS GLY SER GLN GLU ALA PRO GLY ASN VAL GLY          
SEQRES  14 A  543  LEU LEU ASP GLN ARG MET ALA LEU GLN TRP VAL HIS ASP          
SEQRES  15 A  543  ASN ILE GLN PHE PHE GLY GLY ASP PRO LYS THR VAL THR          
SEQRES  16 A  543  ILE PHE GLY GLU SER ALA GLY GLY ALA SER VAL GLY MET          
SEQRES  17 A  543  HIS ILE LEU SER PRO GLY SER ARG ASP LEU PHE ARG ARG          
SEQRES  18 A  543  ALA ILE LEU GLN SER GLY SER PRO ASN CYS PRO TRP ALA          
SEQRES  19 A  543  SER VAL SER VAL ALA GLU GLY ARG ARG ARG ALA VAL GLU          
SEQRES  20 A  543  LEU GLY ARG ASN LEU ASN CYS ASN LEU ASN SER ASP GLU          
SEQRES  21 A  543  GLU LEU ILE HIS CYS LEU ARG GLU LYS LYS PRO GLN GLU          
SEQRES  22 A  543  LEU ILE ASP VAL GLU TRP ASN VAL LEU PRO PHE ASP SER          
SEQRES  23 A  543  ILE PHE ARG PHE SER PHE VAL PRO VAL ILE ASP GLY GLU          
SEQRES  24 A  543  PHE PHE PRO THR SER LEU GLU SER MET LEU ASN SER GLY          
SEQRES  25 A  543  ASN PHE LYS LYS THR GLN ILE LEU LEU GLY VAL ASN LYS          
SEQRES  26 A  543  ASP GLU GLY SER PHE PHE LEU LEU TYR GLY ALA PRO GLY          
SEQRES  27 A  543  PHE SER LYS ASP SER GLU SER LYS ILE SER ARG GLU ASP          
SEQRES  28 A  543  PHE MET SER GLY VAL LYS LEU SER VAL PRO HIS ALA ASN          
SEQRES  29 A  543  ASP LEU GLY LEU ASP ALA VAL THR LEU GLN TYR THR ASP          
SEQRES  30 A  543  TRP MET ASP ASP ASN ASN GLY ILE LYS ASN ARG ASP GLY          
SEQRES  31 A  543  LEU ASP ASP ILE VAL GLY ASP HIS ASN VAL ILE CYS PRO          
SEQRES  32 A  543  LEU MET HIS PHE VAL ASN LYS TYR THR LYS PHE GLY ASN          
SEQRES  33 A  543  GLY THR TYR LEU TYR PHE PHE ASN HIS ARG ALA SER ASN          
SEQRES  34 A  543  LEU VAL TRP PRO GLU TRP MET GLY VAL ILE HIS GLY TYR          
SEQRES  35 A  543  GLU ILE GLU PHE VAL PHE GLY LEU PRO LEU VAL LYS GLU          
SEQRES  36 A  543  LEU ASN TYR THR ALA GLU GLU GLU ALA LEU SER ARG ARG          
SEQRES  37 A  543  ILE MET HIS TYR TRP ALA THR PHE ALA LYS THR GLY ASN          
SEQRES  38 A  543  PRO ASN GLU PRO HIS SER GLN GLU SER LYS TRP PRO LEU          
SEQRES  39 A  543  PHE THR THR LYS GLU GLN LYS PHE ILE ASP LEU ASN THR          
SEQRES  40 A  543  GLU PRO MET LYS VAL HIS GLN ARG LEU ARG VAL GLN MET          
SEQRES  41 A  543  CYS VAL PHE TRP ASN GLN PHE LEU PRO LYS LEU LEU ASN          
SEQRES  42 A  543  ALA THR ALA CYS ASP GLY GLU LEU SER SER                      
HET    NAG  A1536      14                                                       
HET    NAG  A1537      14                                                       
HET    NAG  A1538      14                                                       
HET     MG  A1539       1                                                       
HET     MG  A1540       1                                                       
HET     MG  A1541       1                                                       
HET     MG  A1542       1                                                       
HET     MG  A1543       1                                                       
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE                                           
HETSYN     NAG NAG                                                              
FORMUL   3   MG    5(MG 2+)                                                     
FORMUL   4  NAG    3(C8 H15 N O6)                                               
FORMUL   5  HOH   *98(H2 O1)                                                    
HELIX    1   1 VAL A   40  ARG A   44  5                                   5    
HELIX    2   2 PHE A   78  MET A   83  1                                   6    
HELIX    3   3 LEU A  127  ASN A  131  5                                   5    
HELIX    4   4 GLY A  132  GLU A  139  1                                   8    
HELIX    5   5 VAL A  150  LEU A  156  1                                   7    
HELIX    6   6 ASN A  167  ILE A  184  1                                  18    
HELIX    7   7 GLN A  185  PHE A  187  5                                   3    
HELIX    8   8 SER A  200  SER A  212  1                                  13    
HELIX    9   9 SER A  215  PHE A  219  5                                   5    
HELIX   10  10 SER A  237  LEU A  252  1                                  16    
HELIX   11  11 SER A  258  ARG A  267  1                                  10    
HELIX   12  12 LYS A  270  VAL A  277  1                                   8    
HELIX   13  13 GLU A  278  LEU A  282  5                                   5    
HELIX   14  14 SER A  304  SER A  311  1                                   8    
HELIX   15  15 GLY A  328  ALA A  336  1                                   9    
HELIX   16  16 SER A  348  VAL A  360  1                                  13    
HELIX   17  17 ASN A  364  TYR A  375  1                                  12    
HELIX   18  18 ASN A  383  VAL A  400  1                                  18    
HELIX   19  19 VAL A  400  LYS A  413  1                                  14    
HELIX   20  20 PRO A  433  GLY A  437  5                                   5    
HELIX   21  21 GLU A  443  PHE A  448  1                                   6    
HELIX   22  22 GLY A  449  VAL A  453  5                                   5    
HELIX   23  23 VAL A  453  ASN A  457  5                                   5    
HELIX   24  24 THR A  459  GLY A  480  1                                  22    
HELIX   25  25 ARG A  517  GLN A  526  1                                  10    
HELIX   26  26 GLN A  526  THR A  535  1                                  10    
SHEET    1  AA 3 LEU A   7  THR A  10  0                                        
SHEET    2  AA 3 GLY A  13  MET A  16 -1  O  GLY A  13   N  THR A  10           
SHEET    3  AA 3 VAL A  57  ASN A  59  1  O  TRP A  58   N  MET A  16           
SHEET    1  AB11 THR A  18  PRO A  21  0                                        
SHEET    2  AB11 HIS A  26  PRO A  34 -1  O  ILE A  27   N  VAL A  20           
SHEET    3  AB11 TYR A  96  VAL A 101 -1  O  LEU A  97   N  ILE A  33           
SHEET    4  AB11 VAL A 142  SER A 145 -1  O  LEU A 143   N  TRP A 100           
SHEET    5  AB11 THR A 109  ILE A 115  1  O  THR A 110   N  VAL A 142           
SHEET    6  AB11 GLY A 189  GLU A 199  1  N  ASP A 190   O  THR A 109           
SHEET    7  AB11 ARG A 221  GLN A 225  1  O  ARG A 221   N  ILE A 196           
SHEET    8  AB11 ILE A 319  ASN A 324  1  O  LEU A 320   N  LEU A 224           
SHEET    9  AB11 THR A 418  PHE A 423  1  O  TYR A 419   N  LEU A 321           
SHEET   10  AB11 LYS A 501  LEU A 505  1  O  ILE A 503   N  PHE A 422           
SHEET   11  AB11 VAL A 512  GLN A 514 -1  O  HIS A 513   N  PHE A 502           
SSBOND   1 CYS A   67    CYS A   94                          1555   1555  2.03  
SSBOND   2 CYS A  254    CYS A  265                          1555   1555  2.02  
SSBOND   3 CYS A  402    CYS A  521                          1555   1555  2.04  
LINK         ND2 ASN A  59                 C1  NAG A1538     1555   1555  1.46  
LINK         ND2 ASN A 416                 C1  NAG A1537     1555   1555  1.45  
LINK         ND2 ASN A 457                 C1  NAG A1536     1555   1555  1.46  
LINK        MG    MG A1539                 ND1 HIS A 264     1555   1555  2.10  
LINK        MG    MG A1539                 OE2 GLU A 261     1555   1555  1.95  
LINK        MG    MG A1539                 OE1 GLU A 261     1555   1555  2.78  
LINK        MG    MG A1540                 OE1 GLU A 139     1555   1555  2.17  
LINK        MG    MG A1540                 ND1 HIS A 471     1555   1555  2.22  
LINK        MG    MG A1540                MG    MG A1543     1555   1555  2.18  
LINK        MG    MG A1540                 OE2 GLU A 139     1555   1555  2.37  
LINK        MG    MG A1541                 O   HOH A2078     1555   1555  2.43  
LINK        MG    MG A1541                 OD1 ASP A 326     1555   1555  2.47  
LINK        MG    MG A1541                 OD2 ASP A 392     1555   1555  2.49  
LINK        MG    MG A1543                 ND1 HIS A 471     1555   1555  2.70  
LINK        MG    MG A1543                 OE2 GLU A 139     1555   1555  2.03  
CISPEP   1 SER A  103    PRO A  104          0         0.08                     
SITE     1 AC1  2 GLU A 455  ASN A 457                                          
SITE     1 AC2  5 ASN A 416  GLY A 417  LEU A 494  HOH A2082                    
SITE     2 AC2  5 HOH A2098                                                     
SITE     1 AC3  2 ASN A  59  SER A  61                                          
SITE     1 AC4  2 GLU A 261  HIS A 264                                          
SITE     1 AC5  3 GLU A 139  GLU A 260  HIS A 471                               
SITE     1 AC6  4 ASP A 326  ASP A 389  ASP A 392  HOH A2078                    
SITE     1 AC7  3 GLU A 260  GLU A 261  HIS A 264                               
SITE     1 AC8  2 GLU A 139  HIS A 471                                          
CRYST1  128.740  105.490   70.600  90.00 106.62  90.00 C 1 2 1       4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.007768  0.000000  0.002319        0.00000                         
SCALE2      0.000000  0.009480  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014782        0.00000                         
TER    4246      ALA A 536                                                      
MASTER      589    0    8   26   14    0    9    6 4390    1   64   42          
END                                                                             

Send your questions or comments to :
Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
For technical information about these pages see:
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