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LongText Report for: 2C5G-pdb

Name Class
2C5G-pdb
HEADER    HYDROLASE                               27-OCT-05   2C5G              
TITLE     TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH              
TITLE    2 20MM THIOCHOLINE                                                     
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    HYDROLASE, SERINE ESTERASE, SYNAPSE, MEMBRANE,                        
KEYWDS   2 NEUROTRANSMITTER CLEAVAGE, ALPHA/BETA HYDROLASE, SUBSTRATE           
KEYWDS   3 HYDROLYSIS, MICHAELIS-MENTEN COMPLEX, SUBSTRATE                      
KEYWDS   4 INHIBITION, ALTERNATIVE SPLICING, GLYCOPROTEIN,                      
KEYWDS   5 ANCHOR, SERINE ESTERASE, LIPOPROTEIN                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.P.COLLETIER,D.FOURNIER,H.M.GREENBLATT,J.L.SUSSMAN,                  
AUTHOR   2 G.ZACCAI,I.SILMAN,M.WEIK                                             
REVDAT   1   14-JUN-06 2C5G    0                                                
JRNL        AUTH   J.P.COLLETIER,D.FOURNIER,H.M.GREENBLATT,                     
JRNL        AUTH 2 J.L.SUSSMAN,G.ZACCAI,I.SILMAN,M.WEIK                         
JRNL        TITL   STRUCTURAL INSIGHTS INTO SUBSTRATE TRAFFIC AND               
JRNL        TITL 2 INHIBITION IN ACETYLCHOLINESTERASE                           
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. 1.95 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 : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.87                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   OUTLIER CUTOFF HIGH (RMS(ABS(F))) : 3462644.35                     
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 72945                          
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) : 0.160                           
REMARK   3   FREE R VALUE                     : 0.186                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  5.1                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 3700                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.003                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.95                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.98                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 94.0                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3272                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.250                        
REMARK   3   BIN FREE R VALUE                    : 0.281                        
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.3                          
REMARK   3   BIN FREE R VALUE SET COUNT          : 147                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.023                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 4526                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 69                                      
REMARK   3   SOLVENT ATOMS            :   1408                                  
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 20.7                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 36.5                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 5.57                                                 
REMARK   3    B22 (A**2) : 5.57                                                 
REMARK   3    B33 (A**2) : -11.15                                               
REMARK   3    B12 (A**2) : 0.68                                                 
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) : 0.18                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.20                            
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) : 0.22                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.23                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.006                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.3                             
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.2                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.00                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) :  1.11 ;  1.50                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) :  1.67 ;  2.00                
REMARK   3   SIDE-CHAIN BOND              (A**2) :  1.92 ;  2.00                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) :  2.79 ;  2.50                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.351079                                             
REMARK   3   BSOL        : 100.204                                              
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  : CARBOHYDRATE.PARAM                             
REMARK   3  TOPOLOGY FILE   2  : CARBOHYDRATE.TOP                               
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  TOPOLOGY FILE   3  : WATER.TOP                                      
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  TOPOLOGY FILE   4  : ION.TOP                                        
REMARK   3  PARAMETER FILE  5  : ATCH.PARAM                                     
REMARK   3  TOPOLOGY FILE   5  : ATCH.TOP                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2C5G COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY EBI  ON 28-OCT-2005.                
REMARK 100 THE EBI ID CODE IS EBI-26170.                                        
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 07-FEB-2005                        
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.0                                
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) : 0.93300                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 72945                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.95                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 3.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : 7.390                              
REMARK 200  R MERGE                    (I) : 0.06                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 21.26                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.00                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.31                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.49                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 4.70                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER                        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: PDB ENTRY 1EA5                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS  (%): 68.00                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.75                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 32% PEG200, 150MM MES, PH6,              
REMARK 280  4 DEG. C                                                            
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       45.79000            
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       91.58000            
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       91.58000            
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       45.79000            
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: MONOMERIC                       
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 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 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: 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    ASP A  93   N   -  CA  -  C   ANGL. DEV. =  -9.1 DEGREES          
REMARK 500    THR A 126   N   -  CA  -  C   ANGL. DEV. =   8.1 DEGREES          
REMARK 500    VAL A 142   N   -  CA  -  C   ANGL. DEV. = -10.0 DEGREES          
REMARK 500    PHE A 155   N   -  CA  -  C   ANGL. DEV. =   8.1 DEGREES          
REMARK 500    LEU A 156   N   -  CA  -  C   ANGL. DEV. =  -8.1 DEGREES          
REMARK 500    ASN A 183   N   -  CA  -  C   ANGL. DEV. =  10.0 DEGREES          
REMARK 500    ALA A 234   N   -  CA  -  C   ANGL. DEV. =   8.7 DEGREES          
REMARK 500    ASN A 255   N   -  CA  -  C   ANGL. DEV. =  -8.3 DEGREES          
REMARK 500    ASP A 285   N   -  CA  -  C   ANGL. DEV. = -13.6 DEGREES          
REMARK 500    SER A 291   N   -  CA  -  C   ANGL. DEV. =   9.2 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    GLY A   384     O    HOH Z  1080               2.14           
REMARK 500   O    HOH Z   319     O    HOH Z   441               2.17           
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   O    HOH Z   127     O    HOH Z   127     5675      2.07           
REMARK 500   O    HOH Z  1373     O    HOH Z  1373     4556      2.13           
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 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 SITE_DESCRIPTION: ETM BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 SITE_DESCRIPTION: CL  BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 SITE_DESCRIPTION: ETM BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 SITE_DESCRIPTION: CL  BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 SITE_DESCRIPTION: CL  BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 SITE_DESCRIPTION: CL  BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 SITE_DESCRIPTION: CL  BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 SITE_DESCRIPTION: CL  BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 SITE_DESCRIPTION: CL  BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC1                                                 
REMARK 800 SITE_DESCRIPTION: NAG BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC2                                                 
REMARK 800 SITE_DESCRIPTION: NAG BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC3                                                 
REMARK 800 SITE_DESCRIPTION: PIG BINDING SITE FOR CHAIN A                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC4                                                 
REMARK 800 SITE_DESCRIPTION: PIG 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: 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                          
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999  RESIDUES 1, 2, 3, 536 AND 537 MISSING                               
DBREF  2C5G A    1   537  UNP    P04058   ACES_TORCA      22    558             
SEQRES   1 A  537  ASP ASP HIS SER GLU LEU LEU VAL ASN THR LYS SER GLY          
SEQRES   2 A  537  LYS VAL MET GLY THR ARG VAL PRO VAL LEU SER SER HIS          
SEQRES   3 A  537  ILE SER ALA PHE LEU GLY ILE PRO PHE ALA GLU PRO PRO          
SEQRES   4 A  537  VAL GLY ASN MET ARG PHE ARG ARG PRO GLU PRO LYS LYS          
SEQRES   5 A  537  PRO TRP SER GLY VAL TRP ASN ALA SER THR TYR PRO ASN          
SEQRES   6 A  537  ASN CYS GLN GLN TYR VAL ASP GLU GLN PHE PRO GLY PHE          
SEQRES   7 A  537  SER GLY SER GLU MET TRP ASN PRO ASN ARG GLU MET SER          
SEQRES   8 A  537  GLU ASP CYS LEU TYR LEU ASN ILE TRP VAL PRO SER PRO          
SEQRES   9 A  537  ARG PRO LYS SER THR THR VAL MET VAL TRP ILE TYR GLY          
SEQRES  10 A  537  GLY GLY PHE TYR SER GLY SER SER THR LEU ASP VAL TYR          
SEQRES  11 A  537  ASN GLY LYS TYR LEU ALA TYR THR GLU GLU VAL VAL LEU          
SEQRES  12 A  537  VAL SER LEU SER TYR ARG VAL GLY ALA PHE GLY PHE LEU          
SEQRES  13 A  537  ALA LEU HIS GLY SER GLN GLU ALA PRO GLY ASN VAL GLY          
SEQRES  14 A  537  LEU LEU ASP GLN ARG MET ALA LEU GLN TRP VAL HIS ASP          
SEQRES  15 A  537  ASN ILE GLN PHE PHE GLY GLY ASP PRO LYS THR VAL THR          
SEQRES  16 A  537  ILE PHE GLY GLU SER ALA GLY GLY ALA SER VAL GLY MET          
SEQRES  17 A  537  HIS ILE LEU SER PRO GLY SER ARG ASP LEU PHE ARG ARG          
SEQRES  18 A  537  ALA ILE LEU GLN SER GLY SER PRO ASN CYS PRO TRP ALA          
SEQRES  19 A  537  SER VAL SER VAL ALA GLU GLY ARG ARG ARG ALA VAL GLU          
SEQRES  20 A  537  LEU GLY ARG ASN LEU ASN CYS ASN LEU ASN SER ASP GLU          
SEQRES  21 A  537  GLU LEU ILE HIS CYS LEU ARG GLU LYS LYS PRO GLN GLU          
SEQRES  22 A  537  LEU ILE ASP VAL GLU TRP ASN VAL LEU PRO PHE ASP SER          
SEQRES  23 A  537  ILE PHE ARG PHE SER PHE VAL PRO VAL ILE ASP GLY GLU          
SEQRES  24 A  537  PHE PHE PRO THR SER LEU GLU SER MET LEU ASN SER GLY          
SEQRES  25 A  537  ASN PHE LYS LYS THR GLN ILE LEU LEU GLY VAL ASN LYS          
SEQRES  26 A  537  ASP GLU GLY SER PHE PHE LEU LEU TYR GLY ALA PRO GLY          
SEQRES  27 A  537  PHE SER LYS ASP SER GLU SER LYS ILE SER ARG GLU ASP          
SEQRES  28 A  537  PHE MET SER GLY VAL LYS LEU SER VAL PRO HIS ALA ASN          
SEQRES  29 A  537  ASP LEU GLY LEU ASP ALA VAL THR LEU GLN TYR THR ASP          
SEQRES  30 A  537  TRP MET ASP ASP ASN ASN GLY ILE LYS ASN ARG ASP GLY          
SEQRES  31 A  537  LEU ASP ASP ILE VAL GLY ASP HIS ASN VAL ILE CYS PRO          
SEQRES  32 A  537  LEU MET HIS PHE VAL ASN LYS TYR THR LYS PHE GLY ASN          
SEQRES  33 A  537  GLY THR TYR LEU TYR PHE PHE ASN HIS ARG ALA SER ASN          
SEQRES  34 A  537  LEU VAL TRP PRO GLU TRP MET GLY VAL ILE HIS GLY TYR          
SEQRES  35 A  537  GLU ILE GLU PHE VAL PHE GLY LEU PRO LEU VAL LYS GLU          
SEQRES  36 A  537  LEU ASN TYR THR ALA GLU GLU GLU ALA LEU SER ARG ARG          
SEQRES  37 A  537  ILE MET HIS TYR TRP ALA THR PHE ALA LYS THR GLY ASN          
SEQRES  38 A  537  PRO ASN GLU PRO HIS SER GLN GLU SER LYS TRP PRO LEU          
SEQRES  39 A  537  PHE THR THR LYS GLU GLN LYS PHE ILE ASP LEU ASN THR          
SEQRES  40 A  537  GLU PRO MET LYS VAL HIS GLN ARG LEU ARG VAL GLN MET          
SEQRES  41 A  537  CYS VAL PHE TRP ASN GLN PHE LEU PRO LYS LEU LEU ASN          
SEQRES  42 A  537  ALA THR ALA CYS                                              
HET    ETM  A1536       7                                                       
HET     CL  A1537       1                                                       
HET    ETM  A1538       7                                                       
HET     CL  A1539       1                                                       
HET     CL  A1540       1                                                       
HET     CL  A1541       1                                                       
HET     CL  A1542       1                                                       
HET     CL  A1543       1                                                       
HET     CL  A1544       1                                                       
HET    NAG  A1545      14                                                       
HET    NAG  A1546      14                                                       
HET    PIG  A1547      10                                                       
HET    PIG  A1548      10                                                       
HETNAM     ETM 2-(TRIMETHYLAMMONIUM)ETHYL THIOL                                 
HETNAM      CL CHLORIDE ION                                                     
HETNAM     PIG 2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL                          
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE                                           
HETSYN     NAG NAG                                                              
FORMUL   2  ETM    2(C5 H14 N1 S1)                                              
FORMUL   3   CL    7(CL1 1-)                                                    
FORMUL   4  PIG    2(C6 H14 O4)                                                 
FORMUL   5  NAG    2(C8 H15 N1 O6)                                              
FORMUL   6  HOH   *1408(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  140  1                                   9    
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  212  ASP A  217  1                                   6    
HELIX   10  10 VAL A  238  LEU A  252  1                                  15    
HELIX   11  11 SER A  258  LYS A  269  1                                  12    
HELIX   12  12 LYS A  270  GLU A  278  1                                   9    
HELIX   13  13 TRP A  279  LEU A  282  5                                   4    
HELIX   14  14 SER A  304  GLY A  312  1                                   9    
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  GLY A  415  1                                  16    
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  VAL A  22  0                                        
SHEET    2  AB11 SER A  25  PRO A  34 -1  O  SER A  25   N  VAL A  22           
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 GLN A 318  ASN A 324  1  O  GLN A 318   N  ALA A 222           
SHEET    9  AB11 GLY A 417  PHE A 423  1  O  GLY A 417   N  ILE A 319           
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           
SHEET    1  AC 2 VAL A 236  SER A 237  0                                        
SHEET    2  AC 2 VAL A 295  ILE A 296  1  N  ILE A 296   O  VAL A 236           
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 A1546     1555   1555        
LINK         ND2 ASN A 416                 C1  NAG A1545     1555   1555        
CISPEP   1 SER A  103    PRO A  104          0         0.04                     
SITE     1 AC1  3 TRP A  84  GLU A 199  HIS A 440                               
SITE     1 AC2  5 LEU A  23  TYR A 134  HOH Z  99  HOH Z 584                    
SITE     2 AC2  5 HOH Z 626                                                     
SITE     1 AC3 11 TYR A  70  TYR A 121  TRP A 279  HOH Z 129                    
SITE     2 AC3 11 HOH Z 200  HOH Z 325  HOH Z 339  HOH Z 490                    
SITE     3 AC3 11 HOH Z 754  HOH Z 756  HOH Z 966                               
SITE     1 AC4  2 HOH Z  28  HOH Z  36                                          
SITE     1 AC5  5 SER A 286  GLY A 335  HOH Z 489  HOH Z 750                    
SITE     2 AC5  5 HOH Z 903                                                     
SITE     1 AC6  5 ASN A 525  HOH Z 715  HOH Z 732  HOH Z1098                    
SITE     2 AC6  5 HOH Z1337                                                     
SITE     1 AC7  3 ASN A 429  LEU A 430  HOH Z1149                               
SITE     1 AC8  3 TRP A 432  HOH Z 502  HOH Z1137                               
SITE     1 AC9  4 SER A 258  ASP A 259  HOH Z 383  HOH Z 845                    
SITE     1 BC1 12 ASN A 416  LEU A 494  HOH Z1112  HOH Z1379                    
SITE     2 BC1 12 HOH Z1380  HOH Z1382  HOH Z1384  HOH Z1386                    
SITE     3 BC1 12 HOH Z1387  HOH Z1389  HOH Z1391  HOH Z1393                    
SITE     1 BC2 13 ASN A  59  SER A  61  HOH Z1321  HOH Z1326                    
SITE     2 BC2 13 HOH Z1394  HOH Z1395  HOH Z1397  HOH Z1398                    
SITE     3 BC2 13 HOH Z1400  HOH Z1401  HOH Z1402  HOH Z1403                    
SITE     4 BC2 13 HOH Z1404                                                     
SITE     1 BC3  4 HOH Z 452  HOH Z 923  HOH Z1405  HOH Z1406                    
SITE     1 BC4  6 LYS A 325  ASP A 326  ASP A 389  TRP A 435                    
SITE     2 BC4  6 HOH Z1088  HOH Z1090                                          
CRYST1  112.520  112.520  137.370  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      0.008887  0.005131  0.000000        0.00000                         
SCALE2      0.000000  0.010262  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007280        0.00000                         
TER    4527      ALA A 536                                                      
MASTER      566    0   13   26   16    0   24    6 6003    1   70   42          
END                                                                             

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Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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