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LongText Report for: 6syu-pdb

Name Class
6syu-pdb
HEADER    HYDROLASE                               01-OCT-19   6SYU              
TITLE     THE WILD TYPE GLUCURONOYL ESTERASE OTCE15A FROM OPITUTUS TERRAE IN    
TITLE    2 COMPLEX WITH XYLOBIOSE                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLUCURONOYL ESTERASE OTCE15A;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: OPITUTUS TERRAE;                                
SOURCE   3 ORGANISM_TAXID: 107709;                                              
SOURCE   4 GENE: OTER_0116;                                                     
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008                                      
KEYWDS    ESTERASE, COMPLEX, BIOMASS, HYDROLASE                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.MAZURKEWICH,J.C.NAVARRO POULSEN,J.LARSBRINK,L.LO LEGGIO             
REVDAT   1   27-NOV-19 6SYU    0                                                
JRNL        AUTH   S.MAZURKEWICH,J.C.NAVARRO POULSEN,J.LARSBRINK,L.LO LEGGIO    
JRNL        TITL   THE WILD TYPE GLUCURONOYL ESTERASE OTCE15A FROM OPITUTUS     
JRNL        TITL 2 TERRAE IN COMPLEX WITH XYLOBIOSE                             
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.33 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.15.2_3472                                   
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 : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.33                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.58                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.970                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 76.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 57992                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.121                           
REMARK   3   R VALUE            (WORKING SET) : 0.120                           
REMARK   3   FREE R VALUE                     : 0.145                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.480                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 4338                            
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 41.5800 -  4.1400    0.99     2299   189  0.1279 0.1477        
REMARK   3     2  4.1400 -  3.2900    0.98     2296   180  0.1044 0.1254        
REMARK   3     3  3.2900 -  2.8700    0.98     2281   189  0.1125 0.1281        
REMARK   3     4  2.8700 -  2.6100    0.97     2259   186  0.1149 0.1377        
REMARK   3     5  2.6100 -  2.4200    0.98     2260   176  0.1127 0.1553        
REMARK   3     6  2.4200 -  2.2800    0.97     2266   190  0.1105 0.1346        
REMARK   3     7  2.2800 -  2.1700    0.97     2250   183  0.1116 0.1232        
REMARK   3     8  2.1700 -  2.0700    0.97     2262   180  0.1109 0.1395        
REMARK   3     9  2.0700 -  1.9900    0.97     2252   183  0.1120 0.1372        
REMARK   3    10  1.9900 -  1.9200    0.97     2239   184  0.1155 0.1569        
REMARK   3    11  1.9200 -  1.8600    0.96     2273   187  0.1234 0.1495        
REMARK   3    12  1.8600 -  1.8100    0.96     2220   177  0.1254 0.1489        
REMARK   3    13  1.8100 -  1.7600    0.96     2236   173  0.1327 0.1458        
REMARK   3    14  1.7600 -  1.7200    0.96     2267   176  0.1286 0.1542        
REMARK   3    15  1.7200 -  1.6800    0.96     2197   191  0.1261 0.1555        
REMARK   3    16  1.6800 -  1.6400    0.96     2215   175  0.1275 0.1599        
REMARK   3    17  1.6400 -  1.6100    0.95     2240   183  0.1280 0.1583        
REMARK   3    18  1.6100 -  1.5800    0.95     2220   167  0.1301 0.1657        
REMARK   3    19  1.5800 -  1.5500    0.87     2013   165  0.1376 0.1726        
REMARK   3    20  1.5500 -  1.5300    0.73     1696   137  0.1345 0.1668        
REMARK   3    21  1.5300 -  1.5000    0.65     1500   133  0.1375 0.1543        
REMARK   3    22  1.5000 -  1.4800    0.59     1368   104  0.1396 0.1642        
REMARK   3    23  1.4800 -  1.4600    0.54     1246   102  0.1459 0.1766        
REMARK   3    24  1.4600 -  1.4400    0.47     1092    88  0.1446 0.1837        
REMARK   3    25  1.4400 -  1.4200    0.43      996    80  0.1514 0.1850        
REMARK   3    26  1.4200 -  1.4000    0.38      902    73  0.1487 0.1856        
REMARK   3    27  1.4000 -  1.3800    0.34      780    63  0.1546 0.1993        
REMARK   3    28  1.3800 -  1.3600    0.30      698    56  0.1600 0.1689        
REMARK   3    29  1.3600 -  1.3500    0.25      581    48  0.1722 0.2483        
REMARK   3    30  1.3500 -  1.3300    0.11      250    20  0.1823 0.2343        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
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) : 16.653           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 10.69                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 14.94                          
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      :  0.008           3419                                  
REMARK   3   ANGLE     :  1.021           4669                                  
REMARK   3   CHIRALITY :  0.076            489                                  
REMARK   3   PLANARITY :  0.008            626                                  
REMARK   3   DIHEDRAL  : 19.237           1260                                  
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 6SYU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 01-OCT-19.                  
REMARK 100 THE DEPOSITION ID IS D_1292104585.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 08-NOV-18                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : MAX IV                             
REMARK 200  BEAMLINE                       : BIOMAX                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.91837                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 16M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 57996                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.330                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 41.580                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 77.0                               
REMARK 200  DATA REDUNDANCY                : 3.500                              
REMARK 200  R MERGE                    (I) : 0.04829                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 15.3800                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.33                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.38                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 22.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.16640                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 3.400                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX 1.15.2_3472                                    
REMARK 200 STARTING MODEL: 6GS0                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 33.54                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.85                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: ENZYME MIXED 50/50 WITH RESERVOIR        
REMARK 280  SOLUTION CONTAINING MORPHEUS SCREEN SOLUTION C12: 0.09 M NPS        
REMARK 280  (0.3M SODIUM NITRATE, 0.3 SODIUM PHOSPHATE DIBASIC, 0.3M            
REMARK 280  AMMONIUM SULFATE), 0.1 M BUFFER SYSTEM 3 PH 8.5 (TRIS; BICINE),     
REMARK 280  50 % V/V PRECIPITANT MIX 4 (25% V/V MPD; 25% PEG 1000; 25% W/V      
REMARK 280  PEG 3350), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K          
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,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                                                                      
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: 2570 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 15640 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -7.0 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     MET A    12                                                      
REMARK 465     GLY A    13                                                      
REMARK 465     SER A    14                                                      
REMARK 465     SER A    15                                                      
REMARK 465     HIS A    16                                                      
REMARK 465     HIS A    17                                                      
REMARK 465     HIS A    18                                                      
REMARK 465     HIS A    19                                                      
REMARK 465     HIS A    20                                                      
REMARK 465     HIS A    21                                                      
REMARK 465     SER A    22                                                      
REMARK 465     SER A    23                                                      
REMARK 465     GLU A    24                                                      
REMARK 465     ASN A    25                                                      
REMARK 465     LEU A    26                                                      
REMARK 465     TYR A    27                                                      
REMARK 465     PHE A    28                                                      
REMARK 465     GLN A    29                                                      
REMARK 465     GLY A    30                                                      
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 PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A 320   NE  -  CZ  -  NH1 ANGL. DEV. =   4.5 DEGREES          
REMARK 500    ARG A 320   NE  -  CZ  -  NH2 ANGL. DEV. =  -4.2 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    ARG A  57      -54.16   -123.25                                   
REMARK 500    VAL A  70      -71.86   -122.32                                   
REMARK 500    ASP A 150      107.66    -25.69                                   
REMARK 500    ASP A 226     -179.25     72.41                                   
REMARK 500    SER A 267     -127.20     60.35                                   
REMARK 500    HIS A 328       41.33   -146.84                                   
REMARK 500    ASP A 360       70.70     61.46                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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                              MG A 505  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 303   O                                                      
REMARK 620 2 GLU A 305   O    92.4                                              
REMARK 620 3 HOH A 980   O    97.6  93.6                                        
REMARK 620 4 HOH A 649   O    85.8  85.6 176.5                                  
REMARK 620 5 HOH A1047   O   166.2  88.7  96.1  80.6                            
REMARK 620 6 HOH A 748   O    89.1 158.4 107.5  73.0  84.9                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG A 505                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 506                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 507                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 508                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 509                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 510                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PG4 A 511                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for Poly-Saccharide residues XYP A    
REMARK 800  501 through XYP A 502                                               
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for Poly-Saccharide residues XYP A    
REMARK 800  503 through XYP A 504                                               
DBREF  6SYU A   33   432  UNP    B1ZMF4   B1ZMF4_OPITP    33    432             
SEQADV 6SYU MET A   12  UNP  B1ZMF4              INITIATING METHIONINE          
SEQADV 6SYU GLY A   13  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU SER A   14  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU SER A   15  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU HIS A   16  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU HIS A   17  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU HIS A   18  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU HIS A   19  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU HIS A   20  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU HIS A   21  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU SER A   22  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU SER A   23  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU GLU A   24  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU ASN A   25  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU LEU A   26  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU TYR A   27  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU PHE A   28  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU GLN A   29  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU GLY A   30  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU HIS A   31  UNP  B1ZMF4              EXPRESSION TAG                 
SEQADV 6SYU SER A   32  UNP  B1ZMF4              EXPRESSION TAG                 
SEQRES   1 A  421  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLU          
SEQRES   2 A  421  ASN LEU TYR PHE GLN GLY HIS SER ALA TYR THR LEU PRO          
SEQRES   3 A  421  ASP PRO LEU VAL GLY ALA ASP GLY THR ARG VAL HIS ASP          
SEQRES   4 A  421  ARG ALA THR TRP GLN HIS ARG ARG ARG PRO GLU LEU LEU          
SEQRES   5 A  421  GLN LEU PHE ALA ARG GLU VAL TYR GLY ARG THR PRO LEU          
SEQRES   6 A  421  GLY ARG PRO GLU GLY MET VAL PHE LYS VAL THR THR MET          
SEQRES   7 A  421  GLU HIS ALA ALA LEU GLY GLY ALA ALA THR ARG LYS GLU          
SEQRES   8 A  421  VAL THR VAL ARG PHE GLY ARG ASP PRO ASN ALA PRO SER          
SEQRES   9 A  421  MET GLN LEU LEU LEU TYR VAL PRO ASN ALA VAL ILE ALA          
SEQRES  10 A  421  ARG ALA GLU ARG ALA PRO VAL PHE LEU GLY LEU ASN PHE          
SEQRES  11 A  421  TYR GLY ASN HIS THR VAL HIS THR ASP PRO ALA ILE ALA          
SEQRES  12 A  421  LEU SER ALA ARG TRP ILE PRO ALA GLU ALA PRO ASN GLY          
SEQRES  13 A  421  ALA ASN HIS ARG ALA THR GLU ALA ALA ARG GLY SER ASP          
SEQRES  14 A  421  ALA GLN LYS TRP PRO VAL GLU GLN ILE LEU ALA ARG GLY          
SEQRES  15 A  421  TYR ALA VAL ALA THR VAL TYR CYS GLY ASP LEU CYS PRO          
SEQRES  16 A  421  ASP ARG PRO ASP GLY LEU ASN ALA SER VAL ALA SER TRP          
SEQRES  17 A  421  LEU ASP ALA ALA ALA GLY ASP GLN ARG ALA PRO ASP ALA          
SEQRES  18 A  421  TRP GLY ALA ILE GLY VAL TRP ALA TRP GLY LEU SER ARG          
SEQRES  19 A  421  ALA LEU ASP TYR LEU GLU THR ASP PRO LEU VAL ASP ALA          
SEQRES  20 A  421  SER ARG VAL ALA VAL HIS GLY HIS SER ARG LEU GLY LYS          
SEQRES  21 A  421  ALA ALA LEU TRP ALA GLY ALA GLN ASP ASP ARG PHE ALA          
SEQRES  22 A  421  LEU VAL ILE SER ASN GLU SER GLY CYS GLY GLY ALA ALA          
SEQRES  23 A  421  LEU SER LYS ARG ILE HIS GLY GLU THR VAL ALA ARG ILE          
SEQRES  24 A  421  ASN THR VAL PHE PRO HIS TRP PHE ALA ARG ASN PHE ARG          
SEQRES  25 A  421  ARG TYR ASP ASP HIS GLU GLU ALA LEU PRO VAL ASP GLN          
SEQRES  26 A  421  HIS GLU LEU LEU ALA LEU VAL ALA PRO ARG PRO LEU TYR          
SEQRES  27 A  421  VAL ALA SER ALA GLU ASP ASP ASP TRP ALA ASP PRO ARG          
SEQRES  28 A  421  GLY GLU PHE LEU ALA VAL LYS ALA ALA GLU PRO VAL PHE          
SEQRES  29 A  421  ARG LEU PHE GLY GLN THR GLY PRO SER GLY GLU ASP VAL          
SEQRES  30 A  421  PRO ARG VAL ASN GLU PRO SER GLY GLY ALA LEU ARG TYR          
SEQRES  31 A  421  HIS ILE ARG PRO GLY PRO HIS GLY MET THR ALA GLN ASP          
SEQRES  32 A  421  TRP ALA PHE TYR LEU ALA PHE ALA ASP GLU TRP LEU LYS          
SEQRES  33 A  421  SER ALA LEU PRO ALA                                          
HET    XYP  A 501      19                                                       
HET    XYP  A 502      18                                                       
HET    XYP  A 503      18                                                       
HET    XYP  A 504      19                                                       
HET     MG  A 505       1                                                       
HET    EDO  A 506      10                                                       
HET    EDO  A 507      10                                                       
HET    EDO  A 508      10                                                       
HET    EDO  A 509      10                                                       
HET    EDO  A 510      10                                                       
HET    PG4  A 511      31                                                       
HETNAM     XYP BETA-D-XYLOPYRANOSE                                              
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     PG4 TETRAETHYLENE GLYCOL                                             
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  XYP    4(C5 H10 O5)                                                 
FORMUL   4   MG    MG 2+                                                        
FORMUL   5  EDO    5(C2 H6 O2)                                                  
FORMUL  10  PG4    C8 H18 O5                                                    
FORMUL  11  HOH   *626(H2 O)                                                    
HELIX    1 AA1 ASP A   50  ARG A   57  1                                   8    
HELIX    2 AA2 ARG A   57  VAL A   70  1                                  14    
HELIX    3 AA3 LEU A   94  GLY A   96  5                                   3    
HELIX    4 AA4 ASN A  124  ARG A  129  1                                   6    
HELIX    5 AA5 GLY A  143  VAL A  147  5                                   5    
HELIX    6 AA6 GLU A  174  ARG A  177  5                                   4    
HELIX    7 AA7 ASP A  180  TRP A  184  5                                   5    
HELIX    8 AA8 PRO A  185  ARG A  192  1                                   8    
HELIX    9 AA9 GLY A  202  LEU A  204  5                                   3    
HELIX   10 AB1 ASP A  210  TRP A  219  5                                  10    
HELIX   11 AB2 GLY A  234  GLU A  251  1                                  18    
HELIX   12 AB3 SER A  267  ASP A  280  1                                  14    
HELIX   13 AB4 THR A  306  PHE A  314  1                                   9    
HELIX   14 AB5 ALA A  319  ASP A  326  5                                   8    
HELIX   15 AB6 HIS A  328  LEU A  332  5                                   5    
HELIX   16 AB7 ASP A  335  LEU A  342  1                                   8    
HELIX   17 AB8 ASP A  356  ALA A  359  5                                   4    
HELIX   18 AB9 ASP A  360  PHE A  378  1                                  19    
HELIX   19 AC1 THR A  411  LEU A  426  1                                  16    
SHEET    1 AA1 9 MET A  82  ALA A  93  0                                        
SHEET    2 AA1 9 ALA A  98  PHE A 107 -1  O  THR A 104   N  LYS A  85           
SHEET    3 AA1 9 SER A 115  PRO A 123 -1  O  LEU A 118   N  VAL A 103           
SHEET    4 AA1 9 ALA A 195  TYR A 200 -1  O  THR A 198   N  LEU A 119           
SHEET    5 AA1 9 ALA A 133  ASN A 140  1  N  PRO A 134   O  ALA A 195           
SHEET    6 AA1 9 VAL A 256  HIS A 266  1  O  ALA A 262   N  LEU A 137           
SHEET    7 AA1 9 LEU A 285  ASN A 289  1  O  ASN A 289   N  GLY A 265           
SHEET    8 AA1 9 LEU A 348  ALA A 353  1  O  TYR A 349   N  SER A 288           
SHEET    9 AA1 9 LEU A 399  ARG A 404  1  O  ARG A 400   N  VAL A 350           
SHEET    1 AA2 2 GLY A 167  ALA A 168  0                                        
SHEET    2 AA2 2 ARG A 171  ALA A 172 -1  O  ARG A 171   N  ALA A 168           
LINK         O   HIS A 303                MG    MG A 505     1555   1555  2.35  
LINK         O   GLU A 305                MG    MG A 505     1555   1555  2.29  
LINK         O4A XYP A 501                 C4B XYP A 502     1555   1555  1.38  
LINK         C1B XYP A 503                 O4B XYP A 504     1555   1555  1.38  
LINK        MG    MG A 505                 O   HOH A 980     1555   1555  2.42  
LINK        MG    MG A 505                 O   HOH A 649     1555   1555  2.56  
LINK        MG    MG A 505                 O   HOH A1047     1555   1555  2.39  
LINK        MG    MG A 505                 O   HOH A 748     1555   1555  2.27  
CISPEP   1 ALA A  344    PRO A  345          0         5.49                     
SITE     1 AC1  6 HIS A 303  GLU A 305  HOH A 649  HOH A 748                    
SITE     2 AC1  6 HOH A 980  HOH A1047                                          
SITE     1 AC2  6 ALA A 125  ARG A 129  PRO A 209  HOH A 603                    
SITE     2 AC2  6 HOH A 607  HOH A 708                                          
SITE     1 AC3  4 PRO A 394  GLY A 396  HOH A 672  HOH A 911                    
SITE     1 AC4  4 ARG A 323  ARG A 324  ASP A 326  HIS A 328                    
SITE     1 AC5  5 ARG A  68  ASP A 231  HOH A 638  HOH A 640                    
SITE     2 AC5  5 HOH A 895                                                     
SITE     1 AC6  7 SER A 259  ARG A 282  LYS A 427  HOH A 604                    
SITE     2 AC6  7 HOH A 866  HOH A 891  HOH A 926                               
SITE     1 AC7  9 HIS A  91  GLY A  96  ASN A 124  ALA A 125                    
SITE     2 AC7  9 HOH A 619  HOH A 732  HOH A1037  HOH A1039                    
SITE     3 AC7  9 HOH A1099                                                     
SITE     1 AC8 13 ARG A  51  SER A 267  ARG A 268  LYS A 271                    
SITE     2 AC8 13 GLU A 305  PHE A 314  TRP A 317  TRP A 358                    
SITE     3 AC8 13 HOH A 739  HOH A 766  HOH A 844  HOH A 969                    
SITE     4 AC8 13 HOH A 981                                                     
SITE     1 AC9 16 ASN A 213  ALA A 217  SER A 218  ALA A 222                    
SITE     2 AC9 16 ALA A 223  ALA A 224  GLY A 225  HOH A 601                    
SITE     3 AC9 16 HOH A 644  HOH A 735  HOH A 738  HOH A 764                    
SITE     4 AC9 16 HOH A 767  HOH A 899  HOH A 946  HOH A1015                    
CRYST1   43.686   44.340   50.979  77.24  67.27  70.58 P 1           1          
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      0.022891 -0.008071 -0.008783        0.00000                         
SCALE2      0.000000  0.023914 -0.002556        0.00000                         
SCALE3      0.000000  0.000000  0.021389        0.00000                         
TER    6333      ALA A 432                                                      
MASTER      337    0   11   19   11    0   21    6 3804    1  163   33          
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.
For technical information about these pages see:
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