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Database: PDB
Entry: 6GP7
LinkDB: 6GP7
Original site: 6GP7 
HEADER    CELL CYCLE                              05-JUN-18   6GP7              
TITLE     CELL DIVISION REGULATOR, B. SUBTILIS GPSB, IN COMPLEX WITH PEPTIDE    
TITLE    2 FRAGMENT OF PENICILLIN BINDING PROTEIN PBP1A                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CELL CYCLE PROTEIN GPSB;                                   
COMPND   3 CHAIN: B, A;                                                         
COMPND   4 SYNONYM: GUIDING PBP1-SHUTTLING PROTEIN;                             
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: PBP1A;                                                     
COMPND   8 CHAIN: D;                                                            
COMPND   9 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS SUBSP. SUBTILIS STR. 168;     
SOURCE   3 ORGANISM_TAXID: 224308;                                              
SOURCE   4 ATCC: 23857;                                                         
SOURCE   5 GENE: GPSB, YPSB, BSU22180;                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 SYNTHETIC: YES;                                                      
SOURCE  10 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS SUBSP. SUBTILIS STR. 168;     
SOURCE  11 ORGANISM_TAXID: 224308                                               
KEYWDS    BACTERIAL CELL DIVISION REGULATOR, PEPTIDOGLYCAN SYNTHESIS REGULATOR, 
KEYWDS   2 PENICILLIN BINDING PROTEIN INTERACTION PARTNER, PROTEIN-PEPTIDE      
KEYWDS   3 COMPLEX, CELL CYCLE                                                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.M.CLEVERLEY,R.J.LEWIS                                               
REVDAT   2   30-JAN-19 6GP7    1       JRNL                                     
REVDAT   1   23-JAN-19 6GP7    0                                                
JRNL        AUTH   R.M.CLEVERLEY,Z.J.RUTTER,J.RISMONDO,F.CORONA,H.T.TSUI,       
JRNL        AUTH 2 F.A.ALATAWI,R.A.DANIEL,S.HALBEDEL,O.MASSIDDA,M.E.WINKLER,    
JRNL        AUTH 3 R.J.LEWIS                                                    
JRNL        TITL   THE CELL CYCLE REGULATOR GPSB FUNCTIONS AS CYTOSOLIC ADAPTOR 
JRNL        TITL 2 FOR MULTIPLE CELL WALL ENZYMES.                              
JRNL        REF    NAT COMMUN                    V.  10   261 2019              
JRNL        REFN                   ESSN 2041-1723                               
JRNL        PMID   30651563                                                     
JRNL        DOI    10.1038/S41467-018-08056-2                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.12_2829                                     
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) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.57                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.373                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 11162                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.188                           
REMARK   3   R VALUE            (WORKING SET) : 0.187                           
REMARK   3   FREE R VALUE                     : 0.214                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.730                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 528                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 45.5810 -  3.0952    1.00     2786   141  0.1800 0.1950        
REMARK   3     2  3.0952 -  2.4568    1.00     2639   133  0.1967 0.2443        
REMARK   3     3  2.4568 -  2.1463    1.00     2614   135  0.1814 0.2138        
REMARK   3     4  2.1463 -  1.9500    1.00     2595   119  0.2067 0.2432        
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)     : 0.162            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.792           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 24.85                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.58                          
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           1055                                  
REMARK   3   ANGLE     :  0.673           1407                                  
REMARK   3   CHIRALITY :  0.039            154                                  
REMARK   3   PLANARITY :  0.003            184                                  
REMARK   3   DIHEDRAL  : 12.739            656                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 6                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 5 THROUGH 15 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):   6.5654   5.9016  -6.3364              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3010 T22:   0.2257                                     
REMARK   3      T33:   0.2564 T12:  -0.1006                                     
REMARK   3      T13:   0.0334 T23:   0.0191                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.9394 L22:   8.8398                                     
REMARK   3      L33:   5.2744 L12:  -5.0879                                     
REMARK   3      L13:  -1.3427 L23:   1.5021                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1056 S12:  -0.5155 S13:   0.5743                       
REMARK   3      S21:   0.4152 S22:  -0.0560 S23:  -0.3762                       
REMARK   3      S31:  -0.4117 S32:   0.4021 S33:  -0.0631                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 16 THROUGH 26 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  12.0838 -10.9248  -3.4479              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1001 T22:   0.1688                                     
REMARK   3      T33:   0.1630 T12:  -0.0349                                     
REMARK   3      T13:  -0.0032 T23:   0.0346                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3993 L22:   5.8683                                     
REMARK   3      L33:   4.1593 L12:  -4.1190                                     
REMARK   3      L13:   1.6777 L23:  -1.1094                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1097 S12:   0.0083 S13:   0.1639                       
REMARK   3      S21:  -0.0109 S22:  -0.0776 S23:  -0.2277                       
REMARK   3      S31:  -0.1863 S32:   0.1646 S33:   0.0042                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 27 THROUGH 63 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.9784   9.8458 -13.8302              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3467 T22:   0.2249                                     
REMARK   3      T33:   0.2533 T12:   0.0386                                     
REMARK   3      T13:   0.0421 T23:   0.0562                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4931 L22:   6.7863                                     
REMARK   3      L33:   0.9479 L12:  -5.5661                                     
REMARK   3      L13:   0.0978 L23:  -0.7018                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3335 S12:   0.1166 S13:   0.3271                       
REMARK   3      S21:  -0.4942 S22:  -0.1798 S23:  -0.3368                       
REMARK   3      S31:  -0.3962 S32:  -0.1021 S33:  -0.0246                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 5 THROUGH 26 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):   1.3345  -9.7893  -7.9782              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1580 T22:   0.1889                                     
REMARK   3      T33:   0.1566 T12:  -0.0093                                     
REMARK   3      T13:  -0.0027 T23:   0.0148                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3448 L22:   2.2012                                     
REMARK   3      L33:   0.8142 L12:  -2.2871                                     
REMARK   3      L13:   1.1488 L23:  -0.3238                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1333 S12:  -0.0043 S13:  -0.1070                       
REMARK   3      S21:  -0.1783 S22:  -0.0289 S23:   0.2452                       
REMARK   3      S31:   0.0580 S32:  -0.0584 S33:  -0.0393                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 27 THROUGH 62 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.3095   7.6533  -5.8020              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2764 T22:   0.2693                                     
REMARK   3      T33:   0.3070 T12:   0.0832                                     
REMARK   3      T13:   0.0067 T23:   0.0319                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4780 L22:   5.0665                                     
REMARK   3      L33:   1.7483 L12:  -6.1934                                     
REMARK   3      L13:   3.4719 L23:  -3.3248                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2979 S12:  -0.4114 S13:   0.2131                       
REMARK   3      S21:   0.3411 S22:   0.3442 S23:  -0.0247                       
REMARK   3      S31:  -0.4485 S32:  -0.4609 S33:  -0.1206                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'D' AND (RESID 5 THROUGH 15 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  14.4545  -4.1813 -16.4730              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2596 T22:   0.3449                                     
REMARK   3      T33:   0.2330 T12:  -0.0286                                     
REMARK   3      T13:   0.0541 T23:  -0.0089                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8738 L22:   4.2231                                     
REMARK   3      L33:   3.4954 L12:   1.9900                                     
REMARK   3      L13:  -2.7283 L23:  -2.4420                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2522 S12:  -0.1409 S13:  -0.5082                       
REMARK   3      S21:  -0.1347 S22:   0.1985 S23:  -0.1605                       
REMARK   3      S31:   0.2318 S32:   0.7275 S33:   0.1640                       
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 6GP7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 05-JUN-18.                  
REMARK 100 THE DEPOSITION ID IS D_1200010354.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 13-FEB-96                          
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               : DIAMOND                            
REMARK 200  BEAMLINE                       : I24                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9686                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 S 6M              
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 11206                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 45.600                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 7.000                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.00                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.10                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.100                              
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: 4UG3                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.42                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.34                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M HEPES/MOPS PH 7.5, 12.5% MPD,      
REMARK 280  12.5 % PEG 1000 12.5% PEG 3350, 0.03M MGCL2, 0.03M CACL2, VAPOR     
REMARK 280  DIFFUSION, TEMPERATURE 295K                                         
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       15.73600            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       42.95600            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       26.87650            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       42.95600            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       15.73600            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       26.87650            
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: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 5140 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 7940 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -41.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, 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     GLY B     2                                                      
REMARK 465     HIS B     3                                                      
REMARK 465     MET B     4                                                      
REMARK 465     GLU B    64                                                      
REMARK 465     GLY A     2                                                      
REMARK 465     HIS A     3                                                      
REMARK 465     MET A     4                                                      
REMARK 465     GLU A    63                                                      
REMARK 465     GLU A    64                                                      
REMARK 465     MET D     1                                                      
REMARK 465     SER D     2                                                      
REMARK 465     ASP D     3                                                      
REMARK 465     GLN D     4                                                      
REMARK 465     SER D    16                                                      
REMARK 465     LYS D    17                                                      
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     LYS B   5    CG   CD   CE   NZ                                   
REMARK 470     LYS B  11    CD   CE   NZ                                        
REMARK 470     LYS B  19    NZ                                                  
REMARK 470     LYS B  26    CG   CD   CE   NZ                                   
REMARK 470     GLN B  57    CG   CD   OE1  NE2                                  
REMARK 470     LYS B  60    CG   CD   CE   NZ                                   
REMARK 470     LYS A   5    CG   CD   CE   NZ                                   
REMARK 470     LEU A  14    CG   CD1  CD2                                       
REMARK 470     GLU A  17    CD   OE1  OE2                                       
REMARK 470     LYS A  19    CD   CE   NZ                                        
REMARK 470     LEU A  56    CG   CD1  CD2                                       
REMARK 470     GLN A  57    CG   CD   OE1  NE2                                  
REMARK 470     LYS A  60    CG   CD   CE   NZ                                   
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 D 101  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN D  15   OD1                                                    
REMARK 620 2 LYS A   7   O    26.7                                              
REMARK 620 3 GLU A  12   OE1  21.1   5.8                                        
REMARK 620 4 GLU A  12   OE2  23.5   5.6   3.8                                  
REMARK 620 5 HOH A 119   O   103.5  83.0  86.7  83.1                            
REMARK 620 6 HOH A 129   O    94.2 103.5 102.7 106.4 148.2                      
REMARK 620 7 HOH A 134   O    94.6  73.4  78.6  78.9  77.9  74.5                
REMARK 620 N                    1     2     3     4     5     6                 
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG D 101                  
DBREF  6GP7 B    5    64  UNP    P0CI74   GPSB_BACSU       5     64             
DBREF  6GP7 A    5    64  UNP    P0CI74   GPSB_BACSU       5     64             
DBREF  6GP7 D    1    17  PDB    6GP7     6GP7             1     17             
SEQADV 6GP7 GLY B    2  UNP  P0CI74              EXPRESSION TAG                 
SEQADV 6GP7 HIS B    3  UNP  P0CI74              EXPRESSION TAG                 
SEQADV 6GP7 MET B    4  UNP  P0CI74              EXPRESSION TAG                 
SEQADV 6GP7 GLY A    2  UNP  P0CI74              EXPRESSION TAG                 
SEQADV 6GP7 HIS A    3  UNP  P0CI74              EXPRESSION TAG                 
SEQADV 6GP7 MET A    4  UNP  P0CI74              EXPRESSION TAG                 
SEQRES   1 B   63  GLY HIS MET LYS VAL LYS LEU SER ALA LYS GLU ILE LEU          
SEQRES   2 B   63  GLU LYS GLU PHE LYS THR GLY VAL ARG GLY TYR LYS GLN          
SEQRES   3 B   63  GLU ASP VAL ASP LYS PHE LEU ASP MET ILE ILE LYS ASP          
SEQRES   4 B   63  TYR GLU THR PHE HIS GLN GLU ILE GLU GLU LEU GLN GLN          
SEQRES   5 B   63  GLU ASN LEU GLN LEU LYS LYS GLN LEU GLU GLU                  
SEQRES   1 A   63  GLY HIS MET LYS VAL LYS LEU SER ALA LYS GLU ILE LEU          
SEQRES   2 A   63  GLU LYS GLU PHE LYS THR GLY VAL ARG GLY TYR LYS GLN          
SEQRES   3 A   63  GLU ASP VAL ASP LYS PHE LEU ASP MET ILE ILE LYS ASP          
SEQRES   4 A   63  TYR GLU THR PHE HIS GLN GLU ILE GLU GLU LEU GLN GLN          
SEQRES   5 A   63  GLU ASN LEU GLN LEU LYS LYS GLN LEU GLU GLU                  
SEQRES   1 D   17  MET SER ASP GLN PHE ASN SER ARG GLU ALA ARG ARG LYS          
SEQRES   2 D   17  ALA ASN SER LYS                                              
HET     MG  D 101       1                                                       
HETNAM      MG MAGNESIUM ION                                                    
FORMUL   4   MG    MG 2+                                                        
FORMUL   5  HOH   *74(H2 O)                                                     
HELIX    1 AA1 SER B    9  LYS B   16  1                                   8    
HELIX    2 AA2 LYS B   26  GLU B   63  1                                  38    
HELIX    3 AA3 SER A    9  LYS A   16  1                                   8    
HELIX    4 AA4 LYS A   26  LEU A   62  1                                  37    
HELIX    5 AA5 SER D    7  ASN D   15  1                                   9    
SHEET    1 AA1 2 THR B  20  VAL B  22  0                                        
SHEET    2 AA1 2 ARG A  23  TYR A  25 -1  O  GLY A  24   N  GLY B  21           
LINK         OD1 ASN D  15                MG    MG D 101     1555   1555  2.12  
LINK         O   LYS A   7                MG    MG D 101     1555   1455  2.32  
LINK         OE1 GLU A  12                MG    MG D 101     1555   1455  2.41  
LINK         OE2 GLU A  12                MG    MG D 101     1555   1455  2.55  
LINK        MG    MG D 101                 O   HOH A 119     1555   1655  2.25  
LINK        MG    MG D 101                 O   HOH A 129     1555   1655  2.25  
LINK        MG    MG D 101                 O   HOH A 134     1555   1655  2.56  
SITE     1 AC1  6 LYS A   7  GLU A  12  HOH A 119  HOH A 129                    
SITE     2 AC1  6 HOH A 134  ASN D  15                                          
CRYST1   31.472   53.753   85.912  90.00  90.00  90.00 P 21 21 21    8          
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      0.031774  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.018604  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011640        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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