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LongText Report for: 2CMF-pdb

Name Class
2CMF-pdb
HEADER    HYDROLASE                               08-MAY-06   2CMF              
TITLE     TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH               
TITLE    2 ALKYLENE-LINKED BIS-TACRINE DIMER (5 CARBON LINKER)                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ACETYLCHOLINESTERASE;                                      
COMPND   3 SYNONYM: ACHE;                                                       
COMPND   4 CHAIN: A;                                                            
COMPND   5 EC: 3.1.1.7                                                          
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA;                            
SOURCE   3 ORGANISM_COMMON: PACIFIC ELECTRIC RAY;                               
SOURCE   4 VARIANT: G2 FORM;                                                    
SOURCE   5 ORGAN: ELECTRIC ORGAN;                                               
SOURCE   6 TISSUE: ELECTROPLAQUE                                                
KEYWDS    SERINE ESTERASE, SERINE HYDROLASE, ALZHEIMER'S DISEASE,               
KEYWDS   2 NERVE, MUSCLE, SYNAPSE, MEMBRANE, HYDROLASE,                         
KEYWDS   3 GPI-ANCHOR, LIPOPROTEIN, GLYCOPROTEIN, CHOLINESTERASE,               
KEYWDS   4 ALTERNATIVE SPLICING, NEUROTRANSMITTER DEGRADATION                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.H.RYDBERG,B.BRUMSHTEIN,H.M.GREENBLATT,D.M.WONG,Y.P.PANG,            
AUTHOR   2 I.SILMAN,J.L.SUSSMAN                                                 
REVDAT   1   04-SEP-06 2CMF    0                                                
JRNL        AUTH   E.H.RYDBERG,B.BRUMSHTEIN,H.M.GREENBLATT,D.M.WONG,            
JRNL        AUTH 2 D.SHAYA,L.D.WILLIAMS,P.R.CARLIER,Y.P.PANG,                   
JRNL        AUTH 3 I.SILMAN,J.L.SUSSMAN                                         
JRNL        TITL   COMPLEXES OF ALKYLENE-LINKED TACRINE DIMERS WITH             
JRNL        TITL 2 TORPEDO CALIFORNICA ACETYLCHOLINESTERASE: BINDING            
JRNL        TITL 3 OF BIS(5)-TACRINE PRODUCES A DRAMATIC                        
JRNL        TITL 4 REARRANGEMENT IN THE ACTIVE-SITE GORGE                       
JRNL        REF    J.MED.CHEM.                   V.  49 5491 2006               
JRNL        REFN   ASTM JMCMAR  US ISSN 0022-2623                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. 2.5  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 : MLF                                           
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.47                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   OUTLIER CUTOFF HIGH (RMS(ABS(F))) : 1867965.33                     
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 34351                          
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) : 0.214                           
REMARK   3   FREE R VALUE                     : 0.257                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  5.0                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 1710                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 34                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.50                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.52                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 945                          
REMARK   3   BIN R VALUE           (WORKING SET) : 0.18                         
REMARK   3   BIN FREE R VALUE                    : 0.20                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.5                          
REMARK   3   BIN FREE R VALUE SET COUNT          : 45                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 4172                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 63                                      
REMARK   3   SOLVENT ATOMS            : 160                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 26.0                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 67.22                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 21.02                                                
REMARK   3    B22 (A**2) : 22.32                                                
REMARK   3    B33 (A**2) : -43.34                                               
REMARK   3    B12 (A**2) : 9.82                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.35                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.59                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.43                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.63                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.015                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.8                             
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : N/A                                       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) :  1.36 ;  1.50                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) :  2.30 ;  2.00                
REMARK   3   SIDE-CHAIN BOND              (A**2) :  8.37 ;  2.00                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) :  9.27 ;  2.50                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : CNS BULK SOLVENT MODEL USED                          
REMARK   3   KSOL        : 0.330316                                             
REMARK   3   BSOL        : 55.8345                                              
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  : NULL                                           
REMARK   3  TOPOLOGY FILE   1  : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE BIOLOGICALLY ACTIVE FORM OF THIS      
REMARK   3   MOLECULE IS A DIMER, FORMED BY ROTATING THE ASYMMETRIC UNIT ABOUT  
REMARK   3   THE CRYSTALLOGRAPHIC TWO-FOLD AXIS                                 
REMARK   4                                                                      
REMARK   4 2CMF COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY EBI  ON  8-MAY-2006.                
REMARK 100 THE EBI ID CODE IS EBI-28517.                                        
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 14-NOV-2000                        
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF BEAMLINE ID14-EH2             
REMARK 200  BEAMLINE                       : ID14-EH2                           
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.933                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD (QUANTUM 4)                    
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 34257                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.50                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NONE                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.6                               
REMARK 200  DATA REDUNDANCY                : 1.8                                
REMARK 200  R MERGE                    (I) : 0.05                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 11.90                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.59                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.8                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.38                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER                        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NONE                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 69.80                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.10                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 28-33% V/V PEG 200, 0.5MM MES            
REMARK 280  PH5.8, 4DEG C, SEEDING                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   Y-X,-X,Z+2/3                                            
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,2/3-Z                                            
REMARK 290       6555   -X,Y-X,1/3-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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       45.56400            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       91.12800            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       91.12800            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       45.56400            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT             
REMARK 300 WHICH CONSISTS OF   1 CHAIN(S). SEE REMARK 350 FOR                   
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).                
REMARK 300                                                                      
REMARK 300 QUATERNARY STRUCTURE FOR THIS ENTRY: DIMERIC                         
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 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 350   BIOMT1   2 -0.500000  0.866025  0.000000      -56.57650            
REMARK 350   BIOMT2   2 -0.866025 -0.500000  0.000000       97.99337            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000      -45.55944            
REMARK 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400  RESPONSIBLE FOR THE PROMPT HYDROLYSIS OF CHOLINE PRESENT            
REMARK 400  IN THE SYNAPSE.IT ALSO TAKES PART IN INTERCELLULAR                  
REMARK 400  INTERACTIONS.                                                       
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     HIS A   486                                                      
REMARK 465     SER A   487                                                      
REMARK 465     GLN A   488                                                      
REMARK 465     GLU A   489                                                      
REMARK 465     ALA A   536                                                      
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     ASN A  42    CG   OD1  ND2                                       
REMARK 470     ARG A  46    CZ   NH1  NH2                                       
REMARK 470     ARG A 250    CZ   NH1  NH2                                       
REMARK 470     ASN A 257    CG   OD1  ND2                                       
REMARK 470     GLU A 260    OE1  OE2                                            
REMARK 470     GLU A 268    OE1  OE2                                            
REMARK 470     GLU A 344    OE1  OE2                                            
REMARK 470     GLU A 350    OE1  OE2                                            
REMARK 470     LYS A 357    NZ                                                  
REMARK 470     ASP A 365    OD1  OD2                                            
REMARK 470     LYS A 413    CD   CE   NZ                                        
REMARK 470     LYS A 498    CG   CD   CE   NZ                                   
REMARK 470     GLU A 508    CD   OE1  OE2                                       
REMARK 470     ARG A 515    CZ   NH1  NH2                                       
REMARK 470     GLN A 526    OE1  NE2                                            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991                                
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    LEU A   7   CA  -  CB  -  CG  ANGL. DEV. = -11.9 DEGREES          
REMARK 500    GLY A  32   N   -  CA  -  C   ANGL. DEV. =  11.4 DEGREES          
REMARK 500    ILE A 296   N   -  CA  -  C   ANGL. DEV. = -12.2 DEGREES          
REMARK 500    LYS A 316   CD  -  CE  -  NZ  ANGL. DEV. = -11.0 DEGREES          
REMARK 500    GLY A 335   N   -  CA  -  C   ANGL. DEV. =  11.2 DEGREES          
REMARK 500    ASP A 381   N   -  CA  -  C   ANGL. DEV. =  12.3 DEGREES          
REMARK 500    TYR A 442   N   -  CA  -  C   ANGL. DEV. =  12.8 DEGREES          
REMARK 500    LEU A 516   CA  -  CB  -  CG  ANGL. DEV. =  11.9 DEGREES          
REMARK 500    LEU A 531   CA  -  CB  -  CG  ANGL. DEV. =  12.9 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH Z    37     O    HOH Z    55               2.11           
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  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASP A 380      -37.70    147.01                                   
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES ARE GIVEN CHAIN IDENTIFIERS TO                 
REMARK 525 INDICATE THE PROTEIN CHAIN TO WHICH THEY ARE MOST CLOSELY            
REMARK 525 ASSOCIATED WITH:                                                     
REMARK 525   PROTEIN CHAIN  SOLVENT CHAIN                                       
REMARK 525     A              Z                                                 
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMINE            
REMARK 650                                                                      
REMARK 650 HELIX                                                                
REMARK 650 DETERMINATION METHOD: PROVIDED BY DEPOSITOR                          
REMARK 700                                                                      
REMARK 700 SHEET                                                                
REMARK 700 DETERMINATION METHOD: PROVIDED BY DEPOSITOR                          
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 SITE_DESCRIPTION: F11 BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 SITE_DESCRIPTION: NAG BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 SITE_DESCRIPTION: NAG BINDING SITE FOR CHAIN A                       
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: 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  2CMF 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    F11  A1536      35                                                       
HET    NAG  A1537      14                                                       
HET    NAG  A1538      14                                                       
HETNAM     F11 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-                             
HETNAM   2 F11  YLPENTANE-1,5-DIAMINE                                           
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE                                           
HETSYN     NAG NAG                                                              
FORMUL   2  F11    C31 H36 N4                                                   
FORMUL   3  NAG    2(C8 H15 N1 O6)                                              
FORMUL   4  HOH   *160(H2 O1)                                                   
HELIX    1   1 SER A   79  ASN A   85  1                                   7    
HELIX    2   2 GLY A  132  GLU A  139  1                                   8    
HELIX    3   3 VAL A  168  ASN A  183  1                                  16    
HELIX    4   4 SER A  200  LEU A  211  1                                  12    
HELIX    5   5 VAL A  238  LEU A  252  1                                  15    
HELIX    6   6 ASP A  259  GLU A  268  1                                  10    
HELIX    7   7 PRO A  271  GLU A  278  1                                   8    
HELIX    8   8 LEU A  305  SER A  311  1                                   7    
HELIX    9   9 SER A  329  GLY A  335  1                                   7    
HELIX   10  10 ARG A  349  VAL A  360  1                                  12    
HELIX   11  11 ASP A  365  THR A  376  1                                  12    
HELIX   12  12 GLY A  384  TYR A  411  1                                  28    
HELIX   13  13 GLU A  443  PHE A  448  1                                   6    
HELIX   14  14 ALA A  460  THR A  479  1                                  20    
HELIX   15  15 VAL A  518  THR A  535  1                                  18    
SHEET    1   A 3 LEU A   6  THR A  10  0                                        
SHEET    2   A 3 GLY A  13  MET A  16 -1  N  VAL A  15   O  VAL A   8           
SHEET    3   A 3 VAL A  57  ALA A  60  1  N  TRP A  58   O  LYS A  14           
SHEET    1   B11 MET A  16  PRO A  21  0                                        
SHEET    2   B11 HIS A  26  PRO A  34 -1  O  ALA A  29   N  THR A  18           
SHEET    3   B11 TYR A  96  PRO A 102 -1  N  ILE A  99   O  PHE A  30           
SHEET    4   B11 VAL A 142  SER A 147 -1  N  LEU A 143   O  TRP A 100           
SHEET    5   B11 THR A 109  TYR A 116  1  N  MET A 112   O  VAL A 142           
SHEET    6   B11 THR A 193  GLU A 199  1  O  THR A 195   N  VAL A 113           
SHEET    7   B11 ARG A 220  SER A 226  1  N  ILE A 223   O  ILE A 196           
SHEET    8   B11 GLN A 318  ASN A 324  1  N  GLY A 322   O  LEU A 224           
SHEET    9   B11 GLY A 417  PHE A 423  1  N  TYR A 421   O  LEU A 321           
SHEET   10   B11 PHE A 502  LEU A 505  1  N  ILE A 503   O  LEU A 420           
SHEET   11   B11 MET A 510  GLN A 514 -1  N  HIS A 513   O  PHE A 502           
SSBOND   1 CYS A   67    CYS A   94                          1555   1555        
SSBOND   2 CYS A  254    CYS A  265                          1555   1555        
SSBOND   3 CYS A  402    CYS A  521                          1555   1555        
LINK         ND2 ASN A  59                 C1  NAG A1537     1555   1555        
LINK         ND2 ASN A 416                 C1  NAG A1538     1555   1555        
CISPEP   1 SER A  103    PRO A  104          0         0.31                     
SITE     1 AC1 13 TYR A  70  ASP A  72  TRP A  84  GLY A 118                    
SITE     2 AC1 13 TYR A 121  GLU A 199  ILE A 287  PHE A 330                    
SITE     3 AC1 13 PHE A 331  TYR A 334  TRP A 432  HIS A 440                    
SITE     4 AC1 13 HOH Z  26                                                     
SITE     1 AC2  2 ASN A  59  SER A  61                                          
SITE     1 AC3  5 ASN A 416  LEU A 494  HOH Z 159  HOH Z 160                    
SITE     2 AC3  5 HOH Z 161                                                     
CRYST1  113.153  113.153  136.692  90.00  90.00 120.00 P 31 2 1      6          
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      0.008838  0.005102  0.000000        0.00000                         
SCALE2      0.000000  0.010205  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007316        0.00000                         
TER    4173      THR A 535                                                      
MASTER      560    0    3   15   14    0    7    6 4395    1   71   42          
END                                                                             

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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.
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