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Database: PDB
Entry: 4BEQ
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Original site: 4BEQ 
HEADER    ISOMERASE                               12-MAR-13   4BEQ              
TITLE     STRUCTURE OF VIBRIO CHOLERAE BROAD SPECTRUM RACEMASE DOUBLE           
TITLE    2 MUTANT R173A, N174A                                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ALANINE RACEMASE 2;                                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 5.1.1.1;                                                         
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE;                                
SOURCE   3 ORGANISM_TAXID: 666;                                                 
SOURCE   4 ATCC: 39315;                                                         
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET28B                                    
KEYWDS    ISOMERASE                                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.CARRASCO-LOPEZ,J.A.HERMOSO                                          
REVDAT   3   09-JUL-14 4BEQ    1       JRNL                                     
REVDAT   2   22-JAN-14 4BEQ    1       JRNL                                     
REVDAT   1   15-JAN-14 4BEQ    0                                                
JRNL        AUTH   A.ESPAILLAT,C.CARRASCO-LOPEZ,N.BERNARDO-GARCIA,              
JRNL        AUTH 2 N.PIETROSEMOLI,L.H.OTERO,L.ALVAREZ,M.A.DE PEDRO,F.PAZOS,     
JRNL        AUTH 3 B.M.DAVIS,M.K.WALDOR,J.A.HERMOSO,F.CAVA                      
JRNL        TITL   STRUCTURAL BASIS FOR THE BROAD SPECIFICITY OF A NEW FAMILY   
JRNL        TITL 2 OF AMINO-ACID RACEMASES.                                     
JRNL        REF    ACTA CRYSTALLOGR.,SECT.D      V.  70    79 2014              
JRNL        REFN                   ISSN 0907-4449                               
JRNL        PMID   24419381                                                     
JRNL        DOI    10.1107/S1399004713024838                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT 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 : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.500                          
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 44.856                         
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.35                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.86                          
REMARK   3   NUMBER OF REFLECTIONS             : 57629                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.1491                          
REMARK   3   R VALUE            (WORKING SET) : 0.1474                          
REMARK   3   FREE R VALUE                     : 0.1704                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 7.2                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 4178                            
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 44.8761 -  4.6592    0.99     1885   133  0.1837 0.1687        
REMARK   3     2  4.6592 -  3.6987    1.00     1824   134  0.1310 0.1232        
REMARK   3     3  3.6987 -  3.2313    0.99     1807   151  0.1446 0.1789        
REMARK   3     4  3.2313 -  2.9359    0.99     1768   184  0.1461 0.1735        
REMARK   3     5  2.9359 -  2.7255    0.99     1778   136  0.1412 0.1654        
REMARK   3     6  2.7255 -  2.5648    0.99     1829   117  0.1315 0.1435        
REMARK   3     7  2.5648 -  2.4364    1.00     1793   145  0.1326 0.1673        
REMARK   3     8  2.4364 -  2.3304    1.00     1802   149  0.1300 0.1614        
REMARK   3     9  2.3304 -  2.2406    0.99     1779   150  0.1361 0.1527        
REMARK   3    10  2.2406 -  2.1633    1.00     1801   133  0.1381 0.1692        
REMARK   3    11  2.1633 -  2.0957    0.99     1754   141  0.1406 0.1656        
REMARK   3    12  2.0957 -  2.0358    0.99     1810   130  0.1393 0.1784        
REMARK   3    13  2.0358 -  1.9822    0.99     1806   149  0.1408 0.1874        
REMARK   3    14  1.9822 -  1.9338    1.00     1772   130  0.1426 0.1815        
REMARK   3    15  1.9338 -  1.8899    0.99     1791   147  0.1405 0.1792        
REMARK   3    16  1.8899 -  1.8496    0.99     1737   155  0.1452 0.1789        
REMARK   3    17  1.8496 -  1.8126    0.99     1785   131  0.1475 0.1692        
REMARK   3    18  1.8126 -  1.7784    0.99     1822   140  0.1421 0.1678        
REMARK   3    19  1.7784 -  1.7467    0.99     1716   148  0.1395 0.1767        
REMARK   3    20  1.7467 -  1.7171    0.99     1858   115  0.1475 0.1889        
REMARK   3    21  1.7171 -  1.6894    0.99     1765   133  0.1521 0.1787        
REMARK   3    22  1.6894 -  1.6634    0.99     1762   143  0.1541 0.1939        
REMARK   3    23  1.6634 -  1.6389    0.98     1742   152  0.1683 0.2139        
REMARK   3    24  1.6389 -  1.6158    0.99     1819   120  0.1620 0.2050        
REMARK   3    25  1.6158 -  1.5940    0.98     1699   163  0.1636 0.1833        
REMARK   3    26  1.5940 -  1.5733    0.98     1812   126  0.1703 0.2191        
REMARK   3    27  1.5733 -  1.5536    0.97     1702   116  0.1857 0.2201        
REMARK   3    28  1.5536 -  1.5349    0.97     1785   137  0.1820 0.2083        
REMARK   3    29  1.5349 -  1.5170    0.97     1735   144  0.1996 0.2409        
REMARK   3    30  1.5170 -  1.5000    0.97     1713   126  0.2161 0.2852        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.00                                          
REMARK   3   SHRINKAGE RADIUS   : 0.73                                          
REMARK   3   K_SOL              : 0.396                                         
REMARK   3   B_SOL              : 47.647                                        
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.33             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 16.22            
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 12.88                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 17.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.7748                                              
REMARK   3    B22 (A**2) : 0.4747                                               
REMARK   3    B33 (A**2) : 1.3001                                               
REMARK   3    B12 (A**2) : 0.0000                                               
REMARK   3    B13 (A**2) : -2.3031                                              
REMARK   3    B23 (A**2) : 0.0000                                               
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      :  0.010           3033                                  
REMARK   3   ANGLE     :  1.297           4119                                  
REMARK   3   CHIRALITY :  0.073            474                                  
REMARK   3   PLANARITY :  0.007            538                                  
REMARK   3   DIHEDRAL  : 12.931           1121                                  
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 4BEQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 12-MAR-13.                  
REMARK 100 THE PDBE ID CODE IS EBI-56109.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-MAR-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X06SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.99987                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL (PILATUS 6M)                 
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS                            
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 57665                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.50                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 44.80                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : 6.7                                
REMARK 200  R MERGE                    (I) : 0.08                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.70                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.58                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.6                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.08                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.20                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 4BEU                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.61                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.18                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M BIS-TRIS PROPANE PH 7.5,           
REMARK 280  0.2 M SODIUM BROMIDE, 29% PEG 3350                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       47.99850            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       25.49500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       47.99850            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       25.49500            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 7630 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 27150 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -22.1 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 350   BIOMT1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000        0.00000            
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      HOH A2215   LIES ON A SPECIAL POSITION.                         
REMARK 375      HOH A2374   LIES ON A SPECIAL POSITION.                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   ND2  ASN A    64     O    HOH A  2085              2.01            
REMARK 500  HD22  ASN A    64     O    HOH A  2085              1.54            
REMARK 500   NH1  ARG A   284     O    HOH A  2037              1.75            
REMARK 500  HH11  ARG A   284     O    HOH A  2037              1.50            
REMARK 500   O    HOH A  2039     O    HOH A  2044              2.10            
REMARK 500   O    HOH A  2057     O    HOH A  2058              1.97            
REMARK 500   O    HOH A  2075     O    HOH A  2150              2.19            
REMARK 500   O    HOH A  2079     O    HOH A  2161              2.16            
REMARK 500   O    HOH A  2093     O    HOH A  2186              2.07            
REMARK 500   O    HOH A  2158     O    HOH A  2159              2.08            
REMARK 500   O    HOH A  2183     O    HOH A  2355              2.19            
REMARK 500   O    HOH A  2188     O    HOH A  2433              1.88            
REMARK 500   O    HOH A  2213     O    HOH A  2432              2.06            
REMARK 500   O    HOH A  2213     O    HOH A  2424              2.12            
REMARK 500   O    HOH A  2228     O    HOH A  2230              1.92            
REMARK 500   O    HOH A  2364     O    HOH A  2365              1.89            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   NH1  ARG A   284     O    HOH A  2174     2555     1.85            
REMARK 500   HZ1  LYS A   358     O    HOH A  2238     1554     1.55            
REMARK 500   O    HOH A  2128     O    HOH A  2415     4545     2.01            
REMARK 500   O    HOH A  2268     O    HOH A  2336     2555     2.20            
REMARK 500   O    HOH A  2375     O    HOH A  2375     2555     1.94            
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    ALA A 173      -76.58   -122.23                                   
REMARK 500    SER A 195        0.73     81.34                                   
REMARK 500    TYR A 208       41.79    -94.57                                   
REMARK 500    LEU A 256     -133.50     46.62                                   
REMARK 500    PRO A 315       47.82    -85.58                                   
REMARK 500    LYS A 329      -53.77   -128.89                                   
REMARK 500    GLN A 373     -123.16     50.43                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600 PYRIDOXAL-5'-PHOSPHATE (PLP): PLP IS COVALENTLY LINKED TO            
REMARK 600  THE LYS74                                                           
REMARK 700                                                                      
REMARK 700 SHEET                                                                
REMARK 700 DETERMINATION METHOD: DSSP                                           
REMARK 700 THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS          
REMARK 700 BELOW IS ACTUALLY AN  8-STRANDED BARREL THIS IS REPRESENTED BY       
REMARK 700 A  9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS              
REMARK 700 ARE IDENTICAL.                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PLP A1350                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4BE4   RELATED DB: PDB                                   
REMARK 900  CLOSED CONFORMATION OF O. PICEAE STEROL ESTERASE                    
REMARK 900 RELATED ID: 4BE9   RELATED DB: PDB                                   
REMARK 900  OPEN CONFORMATION OF O. PICEAE STEROL ESTERASE                      
REMARK 900 RELATED ID: 4BEU   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF VIBRIO CHOLERAE BROAD SPECTRUM RACEMASE                
DBREF  4BEQ A   24   407  UNP    Q9KSE5   ALR2_VIBCH       9    392             
SEQADV 4BEQ SER A  408  UNP  Q9KSE5              EXPRESSION TAG                 
SEQADV 4BEQ SER A  409  UNP  Q9KSE5              EXPRESSION TAG                 
SEQADV 4BEQ ALA A  173  UNP  Q9KSE5    ARG   158 ENGINEERED MUTATION            
SEQADV 4BEQ ALA A  174  UNP  Q9KSE5    ASN   159 ENGINEERED MUTATION            
SEQRES   1 A  386  ALA PRO LEU HIS ILE ASP THR ALA LEU PRO ASP ALA ALA          
SEQRES   2 A  386  GLN ILE GLN GLN SER ASN SER TRP LEU GLU ILE SER LEU          
SEQRES   3 A  386  GLY GLN PHE GLN SER ASN ILE GLU GLN PHE LYS SER HIS          
SEQRES   4 A  386  MET ASN ALA ASN THR LYS ILE CYS ALA ILE MET LYS ALA          
SEQRES   5 A  386  ASP ALA TYR GLY ASN GLY ILE ARG GLY LEU MET PRO THR          
SEQRES   6 A  386  ILE ILE ALA GLN GLY ILE PRO CYS VAL GLY VAL ALA SER          
SEQRES   7 A  386  ASN ALA GLU ALA ARG ALA VAL ARG GLU SER GLY PHE LYS          
SEQRES   8 A  386  GLY GLU LEU ILE ARG VAL ARG SER ALA SER LEU SER GLU          
SEQRES   9 A  386  MET SER SER ALA LEU ASP LEU ASN ILE GLU GLU LEU ILE          
SEQRES  10 A  386  GLY THR HIS GLN GLN ALA LEU ASP LEU ALA GLU LEU ALA          
SEQRES  11 A  386  LYS GLN SER GLY LYS THR LEU LYS VAL HIS ILE ALA LEU          
SEQRES  12 A  386  ASN ASP GLY GLY MET GLY ALA ALA GLY ILE ASP MET THR          
SEQRES  13 A  386  THR GLU ALA GLY LYS LYS GLU ALA VAL SER ILE ALA THR          
SEQRES  14 A  386  GLN PRO SER LEU SER VAL VAL GLY ILE MET THR HIS PHE          
SEQRES  15 A  386  PRO ASN TYR ASN ALA ASP GLU VAL ARG ALA LYS LEU ALA          
SEQRES  16 A  386  GLN PHE LYS GLU SER SER THR TRP LEU MET GLN GLN ALA          
SEQRES  17 A  386  ASN LEU LYS ARG GLU GLU ILE THR LEU HIS VAL ALA ASN          
SEQRES  18 A  386  SER TYR THR ALA LEU ASN VAL PRO GLU ALA GLN LEU ASP          
SEQRES  19 A  386  MET VAL ARG PRO GLY GLY VAL LEU PHE GLY ASP LEU PRO          
SEQRES  20 A  386  THR ASN PRO GLU TYR PRO SER ILE VAL SER PHE LYS THR          
SEQRES  21 A  386  ARG VAL SER SER LEU HIS HIS LEU PRO LYS ASP SER THR          
SEQRES  22 A  386  VAL GLY TYR ASP SER THR PHE THR THR SER ARG ASP SER          
SEQRES  23 A  386  VAL LEU ALA ASN LEU PRO VAL GLY TYR SER ASP GLY TYR          
SEQRES  24 A  386  PRO ARG LYS MET GLY ASN LYS ALA GLU VAL LEU ILE ASN          
SEQRES  25 A  386  GLY GLN ARG ALA LYS VAL VAL GLY VAL THR SER MET ASN          
SEQRES  26 A  386  THR THR VAL VAL ASP VAL THR GLU ILE LYS GLY VAL LEU          
SEQRES  27 A  386  PRO GLY GLN GLU VAL VAL LEU PHE GLY GLN GLN GLN LYS          
SEQRES  28 A  386  GLN SER ILE ALA VAL SER GLU MET GLU ASN ASN ALA GLU          
SEQRES  29 A  386  LEU ILE PHE PRO GLU LEU TYR THR LEU TRP GLY THR SER          
SEQRES  30 A  386  ASN PRO ARG PHE TYR VAL LYS SER SER                          
HET    PLP  A1350      23                                                       
HETNAM     PLP PYRIDOXAL-5'-PHOSPHATE                                           
HETSYN     PLP VITAMIN B6 PHOSPHATE                                             
FORMUL   2  PLP    C8 H10 N O6 P                                                
FORMUL   3  HOH   *444(H2 O)                                                    
HELIX    1   1 ASP A   34  GLN A   40  1                                   7    
HELIX    2   2 LEU A   49  SER A   61  1                                  13    
HELIX    3   3 MET A   73  GLY A   79  1                                   7    
HELIX    4   4 GLY A   81  GLN A   92  1                                  12    
HELIX    5   5 SER A  101  SER A  111  1                                  11    
HELIX    6   6 SER A  124  ALA A  131  1                                   8    
HELIX    7   7 LEU A  132  LEU A  134  5                                   3    
HELIX    8   8 THR A  142  GLY A  157  1                                  16    
HELIX    9   9 THR A  180  THR A  192  1                                  13    
HELIX   10  10 ASN A  209  ALA A  231  1                                  23    
HELIX   11  11 LYS A  234  ILE A  238  5                                   5    
HELIX   12  12 ASN A  244  VAL A  251  1                                   8    
HELIX   13  13 PRO A  252  GLN A  255  5                                   4    
HELIX   14  14 GLY A  298  THR A  302  5                                   5    
HELIX   15  15 GLY A  317  GLY A  321  5                                   5    
HELIX   16  16 PRO A  323  GLY A  327  5                                   5    
HELIX   17  17 ALA A  378  GLU A  387  1                                  10    
HELIX   18  18 ILE A  389  ASN A  401  1                                  13    
SHEET    1  AA 6 GLN A 337  LYS A 340  0                                        
SHEET    2  AA 6 GLU A 331  ILE A 334 -1  O  VAL A 332   N  ALA A 339           
SHEET    3  AA 6 GLU A 365  PHE A 369 -1  O  VAL A 367   N  LEU A 333           
SHEET    4  AA 6 VAL A 279  ARG A 284 -1  O  PHE A 281   N  LEU A 368           
SHEET    5  AA 6 SER A  43  SER A  48 -1  O  TRP A  44   N  LYS A 282           
SHEET    6  AA 6 ARG A 403  VAL A 406  1  O  PHE A 404   N  ILE A  47           
SHEET    1  AB 9 LYS A  68  ILE A  72  0                                        
SHEET    2  AB 9 MET A 258  VAL A 259  1  O  VAL A 259   N  CYS A  70           
SHEET    3  AB 9 THR A 239  ALA A 243  1  N  VAL A 242   O  MET A 258           
SHEET    4  AB 9 LEU A 196  MET A 202  1  O  VAL A 199   N  THR A 239           
SHEET    5  AB 9 LEU A 160  ALA A 165  1  O  LEU A 160   N  SER A 197           
SHEET    6  AB 9 ILE A 136  ILE A 140  1  O  GLU A 138   N  HIS A 163           
SHEET    7  AB 9 GLU A 116  ARG A 119  1  O  LEU A 117   N  GLU A 137           
SHEET    8  AB 9 CYS A  96  VAL A  99  1  O  VAL A  97   N  ILE A 118           
SHEET    9  AB 9 LYS A  68  ILE A  72  1  O  ILE A  69   N  CYS A  96           
SHEET    1  AC 3 SER A 287  LEU A 291  0                                        
SHEET    2  AC 3 SER A 309  LEU A 314 -1  O  SER A 309   N  LEU A 291           
SHEET    3  AC 3 THR A 350  ASP A 353 -1  O  THR A 350   N  LEU A 314           
SHEET    1  AD 2 THR A 296  VAL A 297  0                                        
SHEET    2  AD 2 PHE A 303  THR A 304 -1  O  PHE A 303   N  VAL A 297           
SHEET    1  AE 2 GLN A 371  GLN A 372  0                                        
SHEET    2  AE 2 GLN A 375  SER A 376 -1  O  GLN A 375   N  GLN A 372           
SSBOND   1 CYS A   70    CYS A   96                          1555   1555  2.06  
LINK         C4A PLP A1350                 NZ  LYS A  74     1555   1555  1.43  
SITE     1 AC1 14 LYS A  74  TYR A  78  VAL A 120  HIS A 204                    
SITE     2 AC1 14 SER A 245  ARG A 260  GLY A 262  GLY A 263                    
SITE     3 AC1 14 HOH A2167  HOH A2264  HOH A2265  HOH A2299                    
SITE     4 AC1 14 HOH A2339  HOH A2397                                          
CRYST1   95.997   50.990   76.455  90.00 100.69  90.00 C 1 2 1       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      0.010417  0.000000  0.001966        0.00000                         
SCALE2      0.000000  0.019612  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013311        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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