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LongText Report for: 1DX6-pdb

Name Class
1DX6-pdb
HEADER    SERINE HYDROLASE                        21-DEC-99   1DX6              
TITLE     STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH                      
TITLE    2 (-)-GALANTHAMINE AT 2.3A RESOLUTION                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ACETYLCHOLINESTERASE;                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 3.1.1.7;                                                         
COMPND   5 OTHER_DETAILS: PLANT ALKALOID GALANTHAMINE BOUND IN ACTIVE           
COMPND   6 SITE GORGE                                                           
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 HYDROLASE, CHOLINESTERASE, ALZHEIMER'S DISEASE                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    H.M.GREENBLATT,G.KRYGER,T.T.LEWIS,I.SILMAN,J.L.SUSSMAN                
REVDAT   1   02-JAN-00 1DX6    0                                                
JRNL        AUTH   H.M.GREENBLATT,G.KRYGER,T.LEWIS,I.SILMAN,                    
JRNL        AUTH 2 J.L.SUSSMAN                                                  
JRNL        TITL   STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH             
JRNL        TITL 2 (-)-GALANTHAMINE AT 2.3A RESOLUTION                          
JRNL        REF    FEBS LETT.                    V. 463   321 1999              
JRNL        REFN   ASTM FEBLAL  NE ISSN 0014-5793                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. 2.3  ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS    0.9                                           
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,                     
REMARK   3                 GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,             
REMARK   3                 PANNU,READ,RICE,SIMONSON,WARREN                      
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.07                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   OUTLIER CUTOFF HIGH (RMS(ABS(F))) : 2006073.48                     
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 98.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 43396                          
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) : 0.192                           
REMARK   3   FREE R VALUE                     : 0.235                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  5.1                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 2194                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.005                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.30                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.44                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 96.4                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 6668                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.275                        
REMARK   3   BIN FREE R VALUE                    : 0.313                        
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.5                          
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 312                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.018                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 4211                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 90                                      
REMARK   3   SOLVENT ATOMS            : 263                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 24.7                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 33.4                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 6.24                                                 
REMARK   3    B22 (A**2) : 6.24                                                 
REMARK   3    B33 (A**2) : -12.48                                               
REMARK   3    B12 (A**2) : 2.07                                                 
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) : 0.25                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.30                            
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) : 0.32                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.32                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.018                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.9                             
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 24.1                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.30                            
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) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.360948                                             
REMARK   3   BSOL        : 40.1352                                              
REMARK   3                                                                      
REMARK   3  NCS MODEL : NONE                                                    
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                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : CARBOHYDRATE.PARAM                             
REMARK   3  PARAMETER FILE  4  : GALA.PAR                                       
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : PROTEIN.LINK                                   
REMARK   3  TOPOLOGY FILE  3   : CARBOHYDRATE.TOP                               
REMARK   3  TOPOLOGY FILE  4   : WATER.TOP                                      
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE C-TERMINAL RESIDUE WAS NOT            
REMARK   3   SEEN IN THE DENSITY MAPS                                           
REMARK   4                                                                      
REMARK   4 1DX6 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY EBI  ON 21-DEC-1999.                
REMARK 100 THE EBI ID CODE IS EBI-4476.                                         
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-NOV-1998                        
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU FR300                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NI FILTER                          
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS II-C                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 43422                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.3                                
REMARK 200  RESOLUTION RANGE LOW       (A) : 29.1                               
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NONE                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : 3.1                                
REMARK 200  R MERGE                    (I) : 0.077                              
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 7.2                                
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.3                      
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.38                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.84                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.387                              
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: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: RIGID BODY                                            
REMARK 200 STARTING MODEL: PDB ENTRY 2ACE                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 68.0                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.80                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN WAS CRYSTALLISED                 
REMARK 280  FROM 35-40% W/V PEG 200 0.1M MES PH 5.8 4 DEG. CELSIUS              
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       45.65567            
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       91.31133            
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       91.31133            
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       45.65567            
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 BIOLOGICAL_UNIT: HOMODIMER                                           
REMARK 300                                                                      
REMARK 300 FOR THE HOMO-ASSEMBLY DESCRIBED BY REMARK 350                        
REMARK 300 THE DIFFERENCE IN ACCESSIBLE SURFACE AREA PER                        
REMARK 300 CHAIN BETWEEN THE ISOLATED CHAIN AND THAT FOR                        
REMARK 300 THE CHAIN IN THE COMPLEX IS 457.1 ANGSTROM**2                        
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        0.00000            
REMARK 350   BIOMT2   2  0.866025  0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      136.96700            
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 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 285   N   -  CA  -  C   ANGL. DEV. = -15.1 DEGREES          
REMARK 500    GLY A 335   N   -  CA  -  C   ANGL. DEV. =  11.5 DEGREES          
REMARK 500    TRP A 492   N   -  CA  -  C   ANGL. DEV. = -12.6 DEGREES          
REMARK 500    LEU A 516   CA  -  CB  -  CG  ANGL. DEV. =  12.0 DEGREES          
REMARK 500    LEU A 531   CA  -  CB  -  CG  ANGL. DEV. =  14.5 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
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 AND BY MORE THAN 0.150 ANGSTROMS (M=MODEL                
REMARK 500 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE          
REMARK 500 NUMBER; I=INSERTION CODE).                                           
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,1X,2(A4,A1,3X),12X,F5.3)           
REMARK 500                                                                      
REMARK 500 EXPECTED VALUESS: ENGH AND HUBER, 1991                               
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    MET A 175  SD     MET A 175  CE      -0.241                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2ACE   RELATED DB: PDB                                   
REMARK 900  NATIVE ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM TORPEDO             
REMARK 900  CALIFORNICA                                                         
REMARK 900 RELATED ID: 3ACE   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF (R)-E2020 BOUND ACETYLCHOLINESTERASE           
REMARK 900  COMPLEX, 3 STRUCTURES                                               
REMARK 900 RELATED ID: 4ACE   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF (S)-E2020 BOUND ACETYLCHOLINESTERASE           
REMARK 900  COMPLEX, 3 STRUCTURES                                               
REMARK 900 RELATED ID: 1ACJ   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C.3.1.1.7) COMPLEXED WITH TACRINE           
REMARK 900 RELATED ID: 2ACK   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM,                    
REMARK 900   MONOCHROMATIC DATA                                                 
REMARK 900 RELATED ID: 1ACL   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C.3.1.1.7) COMPLEXED WITH                   
REMARK 900  DECAMETHONIUM                                                       
REMARK 900 RELATED ID: 1AMN   RELATED DB: PDB                                   
REMARK 900  TRANSITION STATE ANALOG: ACETYLCHOLINESTERASE COMPLEXED WITH        
REMARK 900  M-(N,N,N-TRIMETHYLAMMONIO)TRIFLUOROACETOPHENONE                     
REMARK 900 RELATED ID: 1FSS   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH                  
REMARK 900  FASCICULIN-II                                                       
REMARK 900 RELATED ID: 1VOT   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH                  
REMARK 900  HUPERZINE A                                                         
REMARK 900 RELATED ID: 1AX9   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM, LAUE DATA          
REMARK 900 RELATED ID: 1EVE   RELATED DB: PDB                                   
REMARK 900  THREE DIMENSIONAL STRUCTURE OF THE ANTI-ALZHEIMER DRUG,             
REMARK 900  E2020 (ARICEPT), COMPLEXED WITH ITS TARGET ACETYLCHOLINESTERASE     
REMARK 900 RELATED ID: 1CFJ   RELATED DB: PDB                                   
REMARK 900  METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED) OBTAINED           
REMARK 900  BY REACTION WITH O-ISOPROPYLMETHYLPHOSPHONOFLUORIDATE (GB,SARIN)    
REMARK 900                                                                      
DBREF  1DX6 A    1   543  SWS    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    GNT  L   1      21                                                       
HET    NAG  S  59      14                                                       
HET    NAG  S4161      14                                                       
HET    NAG  S4162      14                                                       
HET    NAG  S 457      14                                                       
HET    PG4      1      13                                                       
HETNAM     GNT (-)-GALANTHAMINE                                                 
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE                                           
HETNAM     PG4 TETRAETHYLENE GLYCOL                                             
HETSYN     GNT GALANTHAMINE                                                     
FORMUL   2  GNT    C17 H21 N1 O3                                                
FORMUL   3  NAG    4(C8 H15 N1 O6)                                              
FORMUL   4  PG4    C8 H18 O5                                                    
FORMUL   5  HOH   *263(H2 O1)                                                   
HELIX    1  1A SER A   79  ASN A   85  1                                   7    
HELIX    2  2A GLY A  132  GLU A  139  1                                   8    
HELIX    3  3A VAL A  168  ASN A  183  1                                  16    
HELIX    4  4A SER A  200  LEU A  211  1                                  12    
HELIX    5  5A VAL A  238  LEU A  252  1                                  15    
HELIX    6  6A ASP A  259  GLU A  268  1                                  10    
HELIX    7  7A PRO A  271  GLU A  278  1                                   8    
HELIX    8  8A LEU A  305  SER A  311  1                                   7    
HELIX    9  9A SER A  329  GLY A  335  1                                   7    
HELIX   10 10A ARG A  349  VAL A  360  1                                  12    
HELIX   11 11A ASP A  365  THR A  376  1                                  12    
HELIX   12 12A GLY A  384  TYR A  411  1                                  28    
HELIX   13 13A GLU A  443  PHE A  448  1                                   6    
HELIX   14 14A ALA A  460  THR A  479  1                                  20    
HELIX   15 15A 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                                             
SSBOND   2 CYS A  254    CYS A  265                                             
SSBOND   3 CYS A  402    CYS A  521                                             
LINK         C1  NAG S  59                 ND2 ASN A  59                        
LINK         C1  NAG S4161                 ND2 ASN A 416                        
LINK         C1  NAG S4162                 O4  NAG S4161                        
LINK         C1  NAG S 457                 ND2 ASN A 457                        
CISPEP   1 SER A  103    PRO A  104          0         0.62                     
CRYST1  111.234  111.234  136.967  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      0.008990  0.005190  0.000000        0.00000                         
SCALE2      0.000000  0.010381  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007301        0.00000                         

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