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LongText Report for: 2OCK-pdb

Name Class
2OCK-pdb
HEADER    HYDROLASE                               20-DEC-06   2OCK              
TITLE     CRYSTAL STRUCTURE OF VALACYCLOVIR HYDROLASE D123N MUTANT              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: VALACYCLOVIR HYDROLASE;                                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: VACVASE, BIPHENYL HYDROLASE-LIKE PROTEIN,                   
COMPND   5 BIPHENYL HYDROLASE-RELATED PROTEIN, BPH-RP, BREAST                   
COMPND   6 EPITHELIAL MUCIN-ASSOCIATED ANTIGEN, MCNAA;                          
COMPND   7 EC: 3.1.-.-;                                                         
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 GENE: BPHL;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET17B                                    
KEYWDS    ALPHA BETA HYDROLASE FOLD                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    L.LAI,Z.XU,G.L.AMIDON                                                 
REVDAT   1   05-FEB-08 2OCK    0                                                
JRNL        AUTH   L.LAI,Z.XU,J.ZHOU,G.L.AMIDON                                 
JRNL        TITL   MOLECULAR BASIS OF PRODRUG ACTIVATION BY HUMAN               
JRNL        TITL 2 VALACYCLOVIR HYDROLASE: A NEW DRUG DELIVERY TARGET           
JRNL        TITL 3 FOR IMPROVING ORAL ABSORPTION                                
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. 1.85 ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : 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) : 1.85                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 39.56                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 97.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 32415                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.237                           
REMARK   3   FREE R VALUE                     : 0.273                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1600                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2025                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 2                                       
REMARK   3   SOLVENT ATOMS            : 285                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.77                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.89900                                              
REMARK   3    B22 (A**2) : 0.89900                                              
REMARK   3    B33 (A**2) : -1.79900                                             
REMARK   3    B12 (A**2) : 0.47400                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : NULL                            
REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.287 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.798 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.980 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.573 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : 87.93                                                
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                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3  TOPOLOGY FILE  2   : NULL                                           
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2OCK COMPLIES WITH FORMAT V. 3.1, 01-AUG-2007                        
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB.                               
REMARK 100 THE RCSB ID CODE IS RCSB040964.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 29-JUL-2005                        
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 7.00                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 32-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0000                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : HKL                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 32659                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.850                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 39.560                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 5.300                              
REMARK 200  R MERGE                    (I) : 0.06700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 8.1000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.92                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.32200                            
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: NULL                                                  
REMARK 200 STARTING MODEL: PDB ENTRY 2OCG                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 64.01                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.42                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 12% PEG 4,000, 0.1 M MOPS, 0.1 M         
REMARK 280  MNSO4, PH 7.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 62                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,2/3+Z                                            
REMARK 290       3555   -X+Y,-X,1/3+Z                                           
REMARK 290       4555   -X,-Y,Z                                                 
REMARK 290       5555   Y,-X+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       57.56867            
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       28.78433            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       57.56867            
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       28.78433            
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. THE BIOLOGICAL UNIT OF THE                
REMARK 300 PROTEIN IS NOT KNOWN                                                 
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 MG    MG A 302   LIES ON A SPECIAL POSITION.                         
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     SER A 166    CB    OG                                            
REMARK 470     LYS A 167    CB    CG    CD    CE    NZ                          
REMARK 470     ARG A 187    CG    CD    NE    CZ    NH1   NH2                   
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASN A  68      108.01    -52.75                                   
REMARK 500    SER A 122     -127.82     60.75                                   
REMARK 500    CYS A 208       27.87   -149.62                                   
REMARK 500    LYS A 254     -158.24   -117.63                                   
REMARK 500    ASN A 256       41.58    -94.71                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M=MODEL NUMBER;                               
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 562        DISTANCE =  5.12 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                            
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MN A 301  MN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A  57   OE1                                                    
REMARK 620 2 GLU A  57   OE2  57.3                                              
REMARK 620 3 ASP A  78   OD2 102.8 159.8                                        
REMARK 620 4 HOH A 303   O    84.1  86.5  88.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 302  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A 204   OD2                                                    
REMARK 620 2 HOH A 410   O    95.9                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 SITE_DESCRIPTION: MN BINDING SITE FOR RESIDUE A 301                  
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 SITE_DESCRIPTION: MG BINDING SITE FOR RESIDUE A 302                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2OCG   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN VALACYCLOVIR HYDROLASE                    
REMARK 900 RELATED ID: 2OCI   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF VALACYCLOVIR HYDROLASE COMPLEXED WITH           
REMARK 900 A PRODUCT ANALOGUE                                                   
REMARK 900 RELATED ID: 2OCL   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF VALACYCLOVIR HYDROLASE S122A MUTANT             
DBREF  2OCK A   21   274  UNP    Q86WA6   BPHL_HUMAN      38    291             
SEQADV 2OCK ASN A  123  UNP  Q86WA6    ASP   140 ENGINEERED                     
SEQRES   1 A  254  SER VAL THR SER ALA LYS VAL ALA VAL ASN GLY VAL GLN          
SEQRES   2 A  254  LEU HIS TYR GLN GLN THR GLY GLU GLY ASP HIS ALA VAL          
SEQRES   3 A  254  LEU LEU LEU PRO GLY MET LEU GLY SER GLY GLU THR ASP          
SEQRES   4 A  254  PHE GLY PRO GLN LEU LYS ASN LEU ASN LYS LYS LEU PHE          
SEQRES   5 A  254  THR VAL VAL ALA TRP ASP PRO ARG GLY TYR GLY HIS SER          
SEQRES   6 A  254  ARG PRO PRO ASP ARG ASP PHE PRO ALA ASP PHE PHE GLU          
SEQRES   7 A  254  ARG ASP ALA LYS ASP ALA VAL ASP LEU MET LYS ALA LEU          
SEQRES   8 A  254  LYS PHE LYS LYS VAL SER LEU LEU GLY TRP SER ASN GLY          
SEQRES   9 A  254  GLY ILE THR ALA LEU ILE ALA ALA ALA LYS TYR PRO SER          
SEQRES  10 A  254  TYR ILE HIS LYS MET VAL ILE TRP GLY ALA ASN ALA TYR          
SEQRES  11 A  254  VAL THR ASP GLU ASP SER MET ILE TYR GLU GLY ILE ARG          
SEQRES  12 A  254  ASP VAL SER LYS TRP SER GLU ARG THR ARG LYS PRO LEU          
SEQRES  13 A  254  GLU ALA LEU TYR GLY TYR ASP TYR PHE ALA ARG THR CYS          
SEQRES  14 A  254  GLU LYS TRP VAL ASP GLY ILE ARG GLN PHE LYS HIS LEU          
SEQRES  15 A  254  PRO ASP GLY ASN ILE CYS ARG HIS LEU LEU PRO ARG VAL          
SEQRES  16 A  254  GLN CYS PRO ALA LEU ILE VAL HIS GLY GLU LYS ASP PRO          
SEQRES  17 A  254  LEU VAL PRO ARG PHE HIS ALA ASP PHE ILE HIS LYS HIS          
SEQRES  18 A  254  VAL LYS GLY SER ARG LEU HIS LEU MET PRO GLU GLY LYS          
SEQRES  19 A  254  HIS ASN LEU HIS LEU ARG PHE ALA ASP GLU PHE ASN LYS          
SEQRES  20 A  254  LEU ALA GLU ASP PHE LEU GLN                                  
HET     MN  A 301       1                                                       
HET     MG  A 302       1                                                       
HETNAM      MN MANGANESE (II) ION                                               
HETNAM      MG MAGNESIUM ION                                                    
FORMUL   2   MN    MN 2+                                                        
FORMUL   3   MG    MG 2+                                                        
FORMUL   4  HOH   *285(H2 O)                                                    
HELIX    1   1 SER A   55  PHE A   60  1                                   6    
HELIX    2   2 PHE A   60  LEU A   67  1                                   8    
HELIX    3   3 ASP A   95  LEU A  111  1                                  17    
HELIX    4   4 SER A  122  TYR A  135  1                                  14    
HELIX    5   5 THR A  152  ARG A  163  1                                  12    
HELIX    6   6 ASP A  164  TRP A  168  5                                   5    
HELIX    7   7 SER A  169  GLY A  181  1                                  13    
HELIX    8   8 GLY A  181  GLN A  198  1                                  18    
HELIX    9   9 PHE A  199  ASN A  206  5                                   8    
HELIX   10  10 LEU A  211  VAL A  215  5                                   5    
HELIX   11  11 PRO A  231  VAL A  242  1                                  12    
HELIX   12  12 ASN A  256  PHE A  261  1                                   6    
HELIX   13  13 PHE A  261  GLN A  274  1                                  14    
SHEET    1   A 8 THR A  23  VAL A  29  0                                        
SHEET    2   A 8 VAL A  32  GLY A  40 -1  O  GLN A  38   N  THR A  23           
SHEET    3   A 8 PHE A  72  TRP A  77 -1  O  VAL A  74   N  THR A  39           
SHEET    4   A 8 HIS A  44  LEU A  49  1  N  LEU A  48   O  VAL A  75           
SHEET    5   A 8 VAL A 116  TRP A 121  1  O  LEU A 119   N  LEU A  49           
SHEET    6   A 8 ILE A 139  TRP A 145  1  O  VAL A 143   N  LEU A 118           
SHEET    7   A 8 ALA A 219  GLY A 224  1  O  LEU A 220   N  MET A 142           
SHEET    8   A 8 ARG A 246  MET A 250  1  O  ARG A 246   N  ILE A 221           
LINK         OE1 GLU A  57                MN    MN A 301   1555   1555    2.33  
LINK         OE2 GLU A  57                MN    MN A 301   1555   1555    2.27  
LINK         OD2 ASP A  78                MN    MN A 301   1555   1555    2.14  
LINK         OD2 ASP A 204                MG    MG A 302   1555   1555    2.04  
LINK        MN    MN A 301                 O   HOH A 303   1555   1555    2.22  
LINK        MG    MG A 302                 O   HOH A 410   1555   1555    2.22  
CISPEP   1 ARG A   86    PRO A   87          0        -0.07                     
CISPEP   2 PRO A   87    PRO A   88          0         0.33                     
SITE     1 AC1  5 HIS A  35  GLU A  57  ASP A  78  HIS A  84                    
SITE     2 AC1  5 HOH A 303                                                     
SITE     1 AC2  3 ASP A 204  HOH A 408  HOH A 410                               
CRYST1   88.989   88.989   86.353  90.00  90.00 120.00 P 62          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      0.011237  0.006488  0.000000        0.00000                         
SCALE2      0.000000  0.012976  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011580        0.00000                         
TER    2026      GLN A 274                                                      
MASTER      296    0    2   13    8    0    3    6 2312    1    8   20          
END                                                                             

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