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Database: PDB
Entry: 5ONJ
LinkDB: 5ONJ
Original site: 5ONJ 
HEADER    HYDROLASE                               03-AUG-17   5ONJ              
TITLE     YNDL IN COMPLEX WITH 5 AMINO ACID (PGA) COMPLEX                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: YNDL;                                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 MOL_ID: 2;                                                           
COMPND   6 MOLECULE: (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-      
COMPND   7 DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN- 
COMPND   8 3,4-DIOL;                                                            
COMPND   9 CHAIN: D;                                                            
COMPND  10 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 GENE: B4417_0239;                                                    
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 MOL_ID: 2;                                                           
SOURCE   8 SYNTHETIC: YES;                                                      
SOURCE   9 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
SOURCE  10 ORGANISM_TAXID: 32630                                                
KEYWDS    PGA-HYDROLASE, HYDROLASE                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.RAMASWAMY,M.RASHEED,C.MORELLI,C.CALVIO,B.SUTTON,A.PASTORE           
REVDAT   3   16-OCT-19 5ONJ    1       REMARK                                   
REVDAT   2   20-MAR-19 5ONJ    1       JRNL                                     
REVDAT   1   29-AUG-18 5ONJ    0                                                
JRNL        AUTH   S.RAMASWAMY,M.RASHEED,C.F.MORELLI,C.CALVIO,B.J.SUTTON,       
JRNL        AUTH 2 A.PASTORE                                                    
JRNL        TITL   THE STRUCTURE OF PGHL HYDROLASE BOUND TO ITS SUBSTRATE       
JRNL        TITL 2 POLY-GAMMA-GLUTAMATE.                                        
JRNL        REF    FEBS J.                       V. 285  4575 2018              
JRNL        REFN                   ISSN 1742-464X                               
JRNL        PMID   30387270                                                     
JRNL        DOI    10.1111/FEBS.14688                                           
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   S.RAMASWAMY,M.RASHEED,C.MORELLI,C.CALVIO,B.SUTTON,A.PASTORE  
REMARK   1  TITL   POLY-GAMMA-GLUTAMATE HYDROLASES STRUCTURE: A POTENTIAL       
REMARK   1  TITL 2 STRATEGY AGAINST STAPHYLOCOCCUS INFECTIVITY                  
REMARK   1  REF    TO BE PUBLISHED                                              
REMARK   1  REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.10.1_2155: ???)                            
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) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 15.75                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 20609                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.169                           
REMARK   3   R VALUE            (WORKING SET) : 0.167                           
REMARK   3   FREE R VALUE                     : 0.204                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.270                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1087                            
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 17.2904 -  3.3925    1.00     2608   140  0.1524 0.1758        
REMARK   3     2  3.3925 -  2.6961    1.00     2494   145  0.1723 0.2106        
REMARK   3     3  2.6961 -  2.3562    1.00     2471   133  0.1656 0.2013        
REMARK   3     4  2.3562 -  2.1412    1.00     2445   135  0.1691 0.1978        
REMARK   3     5  2.1412 -  1.9880    1.00     2429   139  0.1647 0.1871        
REMARK   3     6  1.9880 -  1.8709    0.99     2399   141  0.1857 0.2637        
REMARK   3     7  1.8709 -  1.7773    0.98     2354   142  0.1855 0.2355        
REMARK   3     8  1.7773 -  1.7000    0.96     2322   112  0.1815 0.2452        
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)     : 0.170            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.280           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 14.34                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
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      :  0.006           1709                                  
REMARK   3   ANGLE     :  0.784           2311                                  
REMARK   3   CHIRALITY :  0.060            248                                  
REMARK   3   PLANARITY :  0.005            310                                  
REMARK   3   DIHEDRAL  : 16.416           1029                                  
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 5ONJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 04-AUG-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200006084.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-JUL-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I03                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00000                            
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 : XIA2                               
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20613                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 15.750                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : 1.900                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 24.5800                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
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) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 3A9L                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 33.94                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.86                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1M SODIUM ACETATE, 5% GAMMA-PGA, 20%     
REMARK 280  PEG 3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K           
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       19.29600            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       49.66400            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       23.82550            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       49.66400            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       19.29600            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       23.82550            
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: 1390 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8950 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -39.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, D                                  
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     SER A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     ILE A     3                                                      
REMARK 465     TYR A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     GLU A   208                                                      
REMARK 465     HIS A   209                                                      
REMARK 465     HIS A   210                                                      
REMARK 465     HIS A   211                                                      
REMARK 465     HIS A   212                                                      
REMARK 465     HIS A   213                                                      
REMARK 465     HIS A   214                                                      
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     GLU A   6    CG   CD   OE1  OE2                                  
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   OE1  GLN A   109     NH2  ARG A   190              2.14            
REMARK 500   OE1  GLU A   196     O    HOH A   401              2.18            
REMARK 500   OE1  GLN A   110     O    HOH A   402              2.19            
REMARK 500   NH1  ARG A   190     O    HOH A   403              2.19            
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    GLU A 106      131.30   -176.16                                   
REMARK 500    TYR A 206       72.66   -116.07                                   
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 620        DISTANCE =  6.46 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                              ZN A 301  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  41   ND1                                                    
REMARK 620 2 GLU A  46   OE1 113.8                                              
REMARK 620 3 GLU A  46   OE2  89.5  55.0                                        
REMARK 620 4 HIS A 102   ND1  96.2 117.4 172.1                                  
REMARK 620 5 GGL D   4   OE1 100.3 121.0  80.2 104.1                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residues GGL D 2 and GGL D 3      
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residues GGL D 3 and GGL D 4      
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residues GGL D 4 and GGL D 5      
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residues GGL D 5 and GGL D 6      
DBREF1 5ONJ A    1   206  UNP                  A0A164XNU3_BACIU                 
DBREF2 5ONJ A     A0A164XNU3                         47         252             
DBREF  5ONJ D    1     6  PDB    5ONJ     5ONJ             1      6             
SEQADV 5ONJ LEU A  207  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 5ONJ GLU A  208  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 5ONJ HIS A  209  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 5ONJ HIS A  210  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 5ONJ HIS A  211  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 5ONJ HIS A  212  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 5ONJ HIS A  213  UNP  A0A164XNU           EXPRESSION TAG                 
SEQADV 5ONJ HIS A  214  UNP  A0A164XNU           EXPRESSION TAG                 
SEQRES   1 A  214  SER SER ILE TYR ALA GLU ASP VAL TYR GLN ASN PHE GLU          
SEQRES   2 A  214  GLU LEU LYS ASN ASN GLU ASP PRO SER ASP TYR GLY VAL          
SEQRES   3 A  214  VAL THR LYS GLU THR GLY SER PRO VAL LEU VAL LEU ALA          
SEQRES   4 A  214  ILE HIS GLY GLY GLY ILE GLU GLY GLY THR SER GLU VAL          
SEQRES   5 A  214  ALA ARG GLU LEU SER LYS GLU TYR SER MET TYR LEU PHE          
SEQRES   6 A  214  GLU GLY LEU LYS SER ALA GLY ASN SER VAL LEU HIS ILE          
SEQRES   7 A  214  THR SER THR HIS PHE ASP GLU PRO ARG ALA LEU LYS MET          
SEQRES   8 A  214  THR GLY ASN HIS GLU TYR VAL ILE SER LEU HIS GLY TYR          
SEQRES   9 A  214  ALA GLU GLU ASP GLN GLN ILE GLU VAL GLY GLY THR ASP          
SEQRES  10 A  214  ARG VAL ARG ALA ALA ASP LEU VAL GLU LYS LEU GLN HIS          
SEQRES  11 A  214  ALA GLY PHE PRO ALA VAL LEU LEU ASN MET ASP HIS PRO          
SEQRES  12 A  214  HIS ALA GLY VAL SER PRO ASN ASN ILE ALA ASN LYS SER          
SEQRES  13 A  214  LYS THR GLY LEU SER ILE GLN ILE GLU MET SER THR GLY          
SEQRES  14 A  214  PHE ARG LYS SER LEU PHE GLY ILE PHE SER LEU LYS SER          
SEQRES  15 A  214  ARG ALA VAL THR GLN ASN GLU ARG PHE TYR GLU PHE THR          
SEQRES  16 A  214  GLU VAL MET PHE ARG PHE LEU LYS ASN SER TYR LEU GLU          
SEQRES  17 A  214  HIS HIS HIS HIS HIS HIS                                      
SEQRES   1 D    6  GLU GGL GGL GGL GGL GGL                                      
HET    GGL  D   2       9                                                       
HET    GGL  D   3       9                                                       
HET    GGL  D   4       9                                                       
HET    GGL  D   5       9                                                       
HET    GGL  D   6      10                                                       
HET     ZN  A 301       1                                                       
HETNAM     GGL GAMMA-L-GLUTAMIC ACID                                            
HETNAM      ZN ZINC ION                                                         
HETSYN     GGL L-GLUTAMIC ACID                                                  
FORMUL   2  GGL    5(C5 H9 N O4)                                                
FORMUL   3   ZN    ZN 2+                                                        
FORMUL   4  HOH   *228(H2 O)                                                    
HELIX    1 AA1 ASN A   11  GLU A   19  1                                   9    
HELIX    2 AA2 ASP A   20  SER A   22  5                                   3    
HELIX    3 AA3 GLY A   48  SER A   57  1                                  10    
HELIX    4 AA4 GLY A   72  HIS A   77  5                                   6    
HELIX    5 AA5 THR A   79  PHE A   83  5                                   5    
HELIX    6 AA6 GLU A   85  ASN A   94  1                                  10    
HELIX    7 AA7 ASP A  117  ALA A  131  1                                  15    
HELIX    8 AA8 ASN A  151  LYS A  155  5                                   5    
HELIX    9 AA9 THR A  168  SER A  173  1                                   6    
HELIX   10 AB1 ARG A  183  GLN A  187  5                                   5    
HELIX   11 AB2 ASN A  188  TYR A  206  1                                  19    
SHEET    1 AA1 7 TYR A  24  LYS A  29  0                                        
SHEET    2 AA1 7 SER A  61  GLY A  67 -1  O  LEU A  64   N  VAL A  27           
SHEET    3 AA1 7 VAL A  35  GLY A  43  1  N  VAL A  37   O  SER A  61           
SHEET    4 AA1 7 TYR A  97  TYR A 104  1  O  ILE A  99   N  LEU A  38           
SHEET    5 AA1 7 LEU A 160  SER A 167  1  O  ILE A 162   N  SER A 100           
SHEET    6 AA1 7 ILE A 111  GLY A 114 -1  N  GLU A 112   O  GLU A 165           
SHEET    7 AA1 7 ALA A 135  LEU A 137  1  O  VAL A 136   N  VAL A 113           
LINK         ND1 HIS A  41                ZN    ZN A 301     1555   1555  1.97  
LINK         OE1 GLU A  46                ZN    ZN A 301     1555   1555  2.03  
LINK         OE2 GLU A  46                ZN    ZN A 301     1555   1555  2.60  
LINK         ND1 HIS A 102                ZN    ZN A 301     1555   1555  2.15  
LINK         CD  GLU D   1                 N   GGL D   2     1555   1555  1.34  
LINK         CD  GGL D   2                 N   GGL D   3     1555   1555  1.34  
LINK         CD  GGL D   3                 N   GGL D   4     1555   1555  1.34  
LINK         CD  GGL D   4                 N   GGL D   5     1555   1555  1.35  
LINK         OE1 GGL D   4                ZN    ZN A 301     1555   1555  2.11  
LINK         CD  GGL D   5                 N   GGL D   6     1555   1555  1.34  
SITE     1 AC1  4 HIS A  41  GLU A  46  HIS A 102  GGL D   4                    
SITE     1 AC2 18 GLY A  44  ILE A  45  GLU A  46  GLY A  47                    
SITE     2 AC2 18 GLY A  72  ASN A  73  SER A  74  GLY A 103                    
SITE     3 AC2 18 TYR A 104  THR A 168  ARG A 171  LYS A 181                    
SITE     4 AC2 18 VAL A 185  GLU D   1  GGL D   4  HOH D 102                    
SITE     5 AC2 18 HOH D 106  HOH D 107                                          
SITE     1 AC3 16 HIS A  41  ILE A  45  GLU A  46  GLY A  47                    
SITE     2 AC3 16 HIS A  77  HIS A 102  GLY A 103  TYR A 104                    
SITE     3 AC3 16 ALA A 105  THR A 168  ARG A 171  LYS A 181                    
SITE     4 AC3 16  ZN A 301  GGL D   2  GGL D   5  HOH D 106                    
SITE     1 AC4 20 HIS A  41  GLU A  46  HIS A  77  THR A  79                    
SITE     2 AC4 20 SER A  80  HIS A 102  GLY A 103  TYR A 104                    
SITE     3 AC4 20 ALA A 105  HIS A 144  ALA A 145  GLY A 146                    
SITE     4 AC4 20 ASN A 151  GLN A 163  GLU A 165  LYS A 181                    
SITE     5 AC4 20  ZN A 301  GGL D   3  GGL D   6  HOH D 105                    
SITE     1 AC5 19 HIS A  41  HIS A  77  THR A  79  SER A  80                    
SITE     2 AC5 19 HIS A 102  HIS A 144  ALA A 145  GLY A 146                    
SITE     3 AC5 19 VAL A 147  SER A 148  ASN A 151  GLN A 163                    
SITE     4 AC5 19 GLU A 165  HOH A 476  HOH A 518  GGL D   4                    
SITE     5 AC5 19 HOH D 103  HOH D 104  HOH D 105                               
CRYST1   38.592   47.651   99.328  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      0.025912  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.020986  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010068        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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