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LongText Report for: 7ceh-pdb

Name Class
7ceh-pdb
HEADER    HYDROLASE                               23-JUN-20   7CEH              
TITLE     CRYSTAL STRUCTURE OF PET-DEGRADING CUTINASE CUT190 S176A/S226P/R228S/ 
TITLE    2 MUTANT WITH THE C-TERMINAL THREE RESIDUES DELETION IN LIGAND EJECTING
TITLE    3 FORM                                                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ALPHA/BETA HYDROLASE FAMILY PROTEIN;                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CUTINASE;                                                   
COMPND   5 EC: 3.1.1.74;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SACCHAROMONOSPORA VIRIDIS;                      
SOURCE   3 ORGANISM_TAXID: 1852;                                                
SOURCE   4 GENE: CUT190, SAMN02982918_2340;                                     
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    PROTEIN ENGINEERING, THERMOSTABILITY, POLYESTERASE, MULTIPLE          
KEYWDS   2 CONFORMATION, HYDROLASE                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.SENGA,N.NUMOTO,N.ITO,F.KAWAI,M.ODA                                  
REVDAT   1   26-AUG-20 7CEH    0                                                
JRNL        AUTH   A.SENGA,N.NUMOTO,M.YAMASHITA,A.IIDA,N.ITO,F.KAWAI,M.ODA      
JRNL        TITL   MULTIPLE STRUCTURAL STATES OF CA2+ REGULATED PET HYDROLASE,  
JRNL        TITL 2 CUT190, AND ITS CORRELATION WITH ACTIVITY AND STABILITY      
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.09 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.13_2998                                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : GEOSTD + MONOMER LIBRARY                      
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.09                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.60                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.400                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 87540                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.132                           
REMARK   3   R VALUE            (WORKING SET) : 0.131                           
REMARK   3   FREE R VALUE                     : 0.153                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 4378                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 45.6000 -  3.3900    1.00     3186   168  0.1513 0.1557        
REMARK   3     2  3.3900 -  2.6900    1.00     3030   161  0.1488 0.1419        
REMARK   3     3  2.6900 -  2.3500    1.00     2992   157  0.1485 0.1624        
REMARK   3     4  2.3500 -  2.1400    1.00     2947   155  0.1306 0.1350        
REMARK   3     5  2.1400 -  1.9800    1.00     2989   157  0.1327 0.1660        
REMARK   3     6  1.9800 -  1.8700    1.00     2939   155  0.1294 0.1582        
REMARK   3     7  1.8700 -  1.7700    1.00     2954   155  0.1259 0.1481        
REMARK   3     8  1.7700 -  1.7000    1.00     2909   154  0.1204 0.1624        
REMARK   3     9  1.7000 -  1.6300    1.00     2941   154  0.1126 0.1327        
REMARK   3    10  1.6300 -  1.5700    1.00     2912   154  0.1057 0.1474        
REMARK   3    11  1.5700 -  1.5300    1.00     2908   153  0.1043 0.1436        
REMARK   3    12  1.5300 -  1.4800    1.00     2951   154  0.1012 0.1355        
REMARK   3    13  1.4800 -  1.4400    1.00     2882   152  0.1032 0.1379        
REMARK   3    14  1.4400 -  1.4100    1.00     2918   154  0.1040 0.1396        
REMARK   3    15  1.4100 -  1.3800    1.00     2934   154  0.1040 0.1451        
REMARK   3    16  1.3800 -  1.3500    1.00     2877   152  0.1055 0.1389        
REMARK   3    17  1.3500 -  1.3200    1.00     2924   154  0.1026 0.1370        
REMARK   3    18  1.3200 -  1.2900    1.00     2869   151  0.1013 0.1303        
REMARK   3    19  1.2900 -  1.2700    1.00     2922   154  0.1039 0.1549        
REMARK   3    20  1.2700 -  1.2500    1.00     2893   152  0.1063 0.1364        
REMARK   3    21  1.2500 -  1.2300    1.00     2901   153  0.1079 0.1337        
REMARK   3    22  1.2300 -  1.2100    1.00     2894   152  0.1155 0.1499        
REMARK   3    23  1.2100 -  1.1900    0.99     2884   152  0.1360 0.1670        
REMARK   3    24  1.1900 -  1.1800    0.99     2829   146  0.1421 0.1678        
REMARK   3    25  1.1800 -  1.1600    0.94     2738   140  0.1493 0.1673        
REMARK   3    26  1.1600 -  1.1500    0.89     2555   134  0.1514 0.1824        
REMARK   3    27  1.1500 -  1.1300    0.80     2295   120  0.1763 0.2221        
REMARK   3    28  1.1300 -  1.1200    0.71     2050   116  0.1995 0.2650        
REMARK   3    29  1.1200 -  1.1000    0.60     1722   100  0.2599 0.2581        
REMARK   3    30  1.1000 -  1.0900    0.49     1417    65  0.3085 0.3205        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.078            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 12.746           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 8.28                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 14.35                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.004           2131                                  
REMARK   3   ANGLE     :  0.828           2921                                  
REMARK   3   CHIRALITY :  0.081            315                                  
REMARK   3   PLANARITY :  0.007            390                                  
REMARK   3   DIHEDRAL  : 18.060            814                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 7CEH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 01-JUL-20.                  
REMARK 100 THE DEPOSITION ID IS D_1300017480.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-OCT-19                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SPRING-8                           
REMARK 200  BEAMLINE                       : BL45XU                             
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                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 87545                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.090                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.7                               
REMARK 200  DATA REDUNDANCY                : 20.00                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.10800                            
REMARK 200   FOR THE DATA SET  : 19.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.09                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.13                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.75500                            
REMARK 200   FOR SHELL         : 2.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 4WFI                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 35.47                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.91                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100MM TRIS-HCL, 22% W/V PEG 8000, PH     
REMARK 280  8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       18.21000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       61.47500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       24.55050            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       61.47500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       18.21000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       24.55050            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 170 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 10620 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.0 KCAL/MOL                        
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     GLY A    43                                                      
REMARK 465     PRO A    44                                                      
REMARK 465     GLN A    45                                                      
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     PHE A 106    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     ARG A 135    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    ALA A 176     -120.80     64.38                                   
REMARK 500    THR A 199       59.36     30.78                                   
REMARK 500    HIS A 230      -82.91   -117.97                                   
REMARK 500    THR A 301       30.70    -99.24                                   
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 839        DISTANCE =  5.85 ANGSTROMS                       
REMARK 525    HOH A 840        DISTANCE =  5.98 ANGSTROMS                       
REMARK 525    HOH A 841        DISTANCE =  6.02 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                              CA A 401  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A 204   OD1                                                    
REMARK 620 2 ASP A 204   OD2  52.7                                              
REMARK 620 3 THR A 206   O    84.7 108.8                                        
REMARK 620 4 THR A 206   OG1  74.7 126.3  71.9                                  
REMARK 620 5 HOH A 624   O   112.4  77.8  69.8 139.9                            
REMARK 620 6 HOH A 719   O    77.6  83.6 145.5  74.9 144.6                      
REMARK 620 7 HOH A 723   O   151.8 155.0  85.3  77.1  88.6  96.4                
REMARK 620 8 HOH A 742   O   127.6  80.8 138.4 135.3  73.3  74.2  75.2          
REMARK 620 N                    1     2     3     4     5     6     7           
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A 402  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A 220   OE1                                                    
REMARK 620 2 GLU A 220   OE2  52.6                                              
REMARK 620 3 ASP A 250   OD1  80.1 132.4                                        
REMARK 620 4 GLU A 296   OE1  90.7  88.7  86.0                                  
REMARK 620 5 HOH A 518   O   120.2  68.5 159.0  98.2                            
REMARK 620 6 HOH A 734   O    81.3  91.9  85.8 169.5  91.8                      
REMARK 620 7 HOH A 741   O   161.3 145.9  81.7  92.2  77.6  93.2                
REMARK 620 N                    1     2     3     4     5     6                 
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CA A 401                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CA A 402                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 7CEF   RELATED DB: PDB                                   
DBREF  7CEH A   45   304  UNP    W0TJ64   W0TJ64_9PSEU    45    304             
SEQADV 7CEH GLY A   43  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 7CEH PRO A   44  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 7CEH ALA A  176  UNP  W0TJ64    SER   176 ENGINEERED MUTATION            
SEQADV 7CEH PRO A  226  UNP  W0TJ64    SER   226 ENGINEERED MUTATION            
SEQADV 7CEH SER A  228  UNP  W0TJ64    ARG   228 ENGINEERED MUTATION            
SEQRES   1 A  262  GLY PRO GLN ASP ASN PRO TYR GLU ARG GLY PRO ASP PRO          
SEQRES   2 A  262  THR GLU ASP SER ILE GLU ALA ILE ARG GLY PRO PHE SER          
SEQRES   3 A  262  VAL ALA THR GLU ARG VAL SER SER PHE ALA SER GLY PHE          
SEQRES   4 A  262  GLY GLY GLY THR ILE TYR TYR PRO ARG GLU THR ASP GLU          
SEQRES   5 A  262  GLY THR PHE GLY ALA VAL ALA VAL ALA PRO GLY PHE THR          
SEQRES   6 A  262  ALA SER GLN GLY SER MET SER TRP TYR GLY GLU ARG VAL          
SEQRES   7 A  262  ALA SER GLN GLY PHE ILE VAL PHE THR ILE ASP THR ASN          
SEQRES   8 A  262  THR ARG LEU ASP GLN PRO GLY GLN ARG GLY ARG GLN LEU          
SEQRES   9 A  262  LEU ALA ALA LEU ASP TYR LEU VAL GLU ARG SER ASP ARG          
SEQRES  10 A  262  LYS VAL ARG GLU ARG LEU ASP PRO ASN ARG LEU ALA VAL          
SEQRES  11 A  262  MET GLY HIS ALA MET GLY GLY GLY GLY SER LEU GLU ALA          
SEQRES  12 A  262  THR VAL MET ARG PRO SER LEU LYS ALA SER ILE PRO LEU          
SEQRES  13 A  262  THR PRO TRP ASN LEU ASP LYS THR TRP GLY GLN VAL GLN          
SEQRES  14 A  262  VAL PRO THR PHE ILE ILE GLY ALA GLU LEU ASP THR ILE          
SEQRES  15 A  262  ALA PRO VAL SER THR HIS ALA LYS PRO PHE TYR GLU SER          
SEQRES  16 A  262  LEU PRO SER SER LEU PRO LYS ALA TYR MET GLU LEU ASP          
SEQRES  17 A  262  GLY ALA THR HIS PHE ALA PRO ASN ILE PRO ASN THR THR          
SEQRES  18 A  262  ILE ALA LYS TYR VAL ILE SER TRP LEU LYS ARG PHE VAL          
SEQRES  19 A  262  ASP GLU ASP THR ARG TYR SER GLN PHE LEU CYS PRO ASN          
SEQRES  20 A  262  PRO THR ASP ARG ALA ILE GLU GLU TYR ARG SER THR CYS          
SEQRES  21 A  262  PRO TYR                                                      
HET     CA  A 401       1                                                       
HET     CA  A 402       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   2   CA    2(CA 2+)                                                     
FORMUL   4  HOH   *341(H2 O)                                                    
HELIX    1 AA1 THR A   56  ALA A   62  1                                   7    
HELIX    2 AA2 THR A  107  GLY A  111  5                                   5    
HELIX    3 AA3 TRP A  115  SER A  122  1                                   8    
HELIX    4 AA4 GLN A  138  ARG A  156  1                                  19    
HELIX    5 AA5 ASP A  158  GLU A  163  1                                   6    
HELIX    6 AA6 ALA A  176  ARG A  189  1                                  14    
HELIX    7 AA7 HIS A  230  LEU A  238  1                                   9    
HELIX    8 AA8 PHE A  255  ILE A  259  5                                   5    
HELIX    9 AA9 ASN A  261  ASP A  277  1                                  17    
HELIX   10 AB1 ASP A  279  ARG A  281  5                                   3    
HELIX   11 AB2 TYR A  282  CYS A  287  1                                   6    
SHEET    1 AA1 6 VAL A  69  VAL A  74  0                                        
SHEET    2 AA1 6 GLY A  84  PRO A  89 -1  O  ILE A  86   N  GLU A  72           
SHEET    3 AA1 6 ILE A 126  ILE A 130 -1  O  VAL A 127   N  TYR A  87           
SHEET    4 AA1 6 PHE A  97  ALA A 103  1  N  VAL A 102   O  PHE A 128           
SHEET    5 AA1 6 LEU A 165  HIS A 175  1  O  ASP A 166   N  PHE A  97           
SHEET    6 AA1 6 ALA A 194  LEU A 198  1  O  LEU A 198   N  GLY A 174           
SHEET    1 AA2 3 THR A 214  ALA A 219  0                                        
SHEET    2 AA2 3 LYS A 244  LEU A 249  1  O  LEU A 249   N  GLY A 218           
SHEET    3 AA2 3 ILE A 295  SER A 300 -1  O  GLU A 297   N  GLU A 248           
SSBOND   1 CYS A  287    CYS A  302                          1555   1555  2.04  
LINK         OD1 ASP A 204                CA    CA A 401     1555   1555  2.44  
LINK         OD2 ASP A 204                CA    CA A 401     1555   1555  2.49  
LINK         O   THR A 206                CA    CA A 401     1555   1555  2.42  
LINK         OG1 THR A 206                CA    CA A 401     1555   1555  2.53  
LINK         OE1 GLU A 220                CA    CA A 402     1555   1555  2.41  
LINK         OE2 GLU A 220                CA    CA A 402     1555   1555  2.52  
LINK         OD1 ASP A 250                CA    CA A 402     1555   1555  2.30  
LINK         OE1 GLU A 296                CA    CA A 402     1555   1555  2.37  
LINK        CA    CA A 401                 O   HOH A 624     1555   1555  2.49  
LINK        CA    CA A 401                 O   HOH A 719     1555   1555  2.45  
LINK        CA    CA A 401                 O   HOH A 723     1555   1555  2.38  
LINK        CA    CA A 401                 O   HOH A 742     1555   1555  2.45  
LINK        CA    CA A 402                 O   HOH A 518     1555   1545  2.41  
LINK        CA    CA A 402                 O   HOH A 734     1555   1555  2.38  
LINK        CA    CA A 402                 O   HOH A 741     1555   1545  2.37  
CISPEP   1 CYS A  287    PRO A  288          0         0.27                     
CISPEP   2 CYS A  302    PRO A  303          0        -0.09                     
SITE     1 AC1  6 ASP A 204  THR A 206  HOH A 624  HOH A 719                    
SITE     2 AC1  6 HOH A 723  HOH A 742                                          
SITE     1 AC2  6 GLU A 220  ASP A 250  GLU A 296  HOH A 518                    
SITE     2 AC2  6 HOH A 734  HOH A 741                                          
CRYST1   36.420   49.101  122.950  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.027457  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.020366  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008133        0.00000                         
TER    2066      TYR A 304                                                      
MASTER      316    0    2   11    9    0    4    6 2344    1   19   21          
END                                                                             

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