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Database: PDB
Entry: 5MVR
LinkDB: 5MVR
Original site: 5MVR 
HEADER    TRANSFERASE                             17-JAN-17   5MVR              
TITLE     CRYSTAL STRUCTURE OF BACILLUS SUBTILUS YDIB                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRNA THREONYLCARBAMOYLADENOSINE BIOSYNTHESIS PROTEIN TSAE; 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: T(6)A37 THREONYLCARBAMOYLADENOSINE BIOSYNTHESIS PROTEIN     
COMPND   5 TSAE;                                                                
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 OTHER_DETAILS: CHAIN BREAK FROM RESIDUE 59-62 (INCL.) AND 85-90      
COMPND   8 (INCL.) DUE TO MISSING ELECTRON DENSITY. THE THREE C-TER RESIDUES ARE
COMPND   9 LACKING IN THE STRUCTURE DUE TO MISSING ELECTRON DENSITY. THE FOUR   
COMPND  10 INITIAL N-TER RESIDUES COME FROM THE HIS-TAG. MISMATCH IS DUE TO ADP 
COMPND  11 ALIGNING WITH C-TER RESIDUES                                         
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 GENE: TSAE, YDIB, BSU05910;                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PET15B;                               
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PLASMID                                    
KEYWDS    KINASE, ADP, PHOSPHORYLATION, TRANSFERASE                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.-M.JAULT,N.AGHAJARI                                                 
REVDAT   3   16-OCT-19 5MVR    1       REMARK                                   
REVDAT   2   18-OCT-17 5MVR    1       JRNL                                     
REVDAT   1   20-SEP-17 5MVR    0                                                
JRNL        AUTH   H.A.NGUYEN,T.EL KHOURY,S.GUIRAL,M.H.LAABERKI,M.P.CANDUSSO,   
JRNL        AUTH 2 F.GALISSON,A.E.FOUCHER,S.KESRAOUI,L.BALLUT,S.VALLET,         
JRNL        AUTH 3 C.ORELLE,L.ZUCCHINI,J.MARTIN,A.PAGE,J.ATTIEH,N.AGHAJARI,     
JRNL        AUTH 4 C.GRANGEASSE,J.M.JAULT                                       
JRNL        TITL   EXPANDING THE KINOME WORLD: A NEW PROTEIN KINASE FAMILY      
JRNL        TITL 2 WIDELY CONSERVED IN BACTERIA.                                
JRNL        REF    J. MOL. BIOL.                 V. 429  3056 2017              
JRNL        REFN                   ESSN 1089-8638                               
JRNL        PMID   28890133                                                     
JRNL        DOI    10.1016/J.JMB.2017.08.016                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.76 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 : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.76                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.84                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.390                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 14651                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.182                           
REMARK   3   R VALUE            (WORKING SET) : 0.180                           
REMARK   3   FREE R VALUE                     : 0.209                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.830                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 708                             
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 43.8482 -  3.0122    0.99     2849   143  0.1638 0.1901        
REMARK   3     2  3.0122 -  2.3909    1.00     2813   149  0.1966 0.2229        
REMARK   3     3  2.3909 -  2.0887    0.99     2820   128  0.1813 0.2159        
REMARK   3     4  2.0887 -  1.8977    0.99     2787   141  0.2019 0.2354        
REMARK   3     5  1.8977 -  1.7617    0.95     2674   147  0.2716 0.3107        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.210            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 27.010           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 31.20                          
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      :  0.008           1235                                  
REMARK   3   ANGLE     :  1.227           1669                                  
REMARK   3   CHIRALITY :  0.062            184                                  
REMARK   3   PLANARITY :  0.006            210                                  
REMARK   3   DIHEDRAL  : 19.290            731                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ALL                                                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.1199   3.1225  49.5559              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2082 T22:   0.2395                                     
REMARK   3      T33:   0.2398 T12:   0.0166                                     
REMARK   3      T13:  -0.0001 T23:  -0.0300                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3913 L22:   3.5861                                     
REMARK   3      L33:   4.2506 L12:   0.2970                                     
REMARK   3      L13:  -0.4006 L23:   0.2898                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0019 S12:   0.2468 S13:  -0.0146                       
REMARK   3      S21:  -0.1373 S22:  -0.2538 S23:  -0.0135                       
REMARK   3      S31:   0.0518 S32:  -0.3902 S33:   0.1993                       
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 5MVR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 17-JAN-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200003039.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-SEP-16                          
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               : ESRF                               
REMARK 200  BEAMLINE                       : ID29                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.07252                            
REMARK 200  MONOCHROMATOR                  : LIQUID NITROGEN COOLED CHANNEL     
REMARK 200                                   -CUT SILICON MONOCHROMATOR         
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14655                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.760                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 43.840                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY                : 3.200                              
REMARK 200  R MERGE                    (I) : 0.03200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 16.5000                            
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: 1HTW                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.58                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 42 % PEG600 AND 200 MM IMIDAZOLE         
REMARK 280  MALATE PH 5.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K      
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       34.29500            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       29.91000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       34.29500            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       29.91000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1150 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8030 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -8.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    -3                                                      
REMARK 465     ASN A    59                                                      
REMARK 465     SER A    60                                                      
REMARK 465     PRO A    61                                                      
REMARK 465     THR A    62                                                      
REMARK 465     GLU A    85                                                      
REMARK 465     ASP A    86                                                      
REMARK 465     GLU A    87                                                      
REMARK 465     SER A    88                                                      
REMARK 465     GLU A    89                                                      
REMARK 465     ASP A    90                                                      
REMARK 465     ILE A   156                                                      
REMARK 465     SER A   157                                                      
REMARK 465     ASN A   158                                                      
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     VAL A  58    CG1  CG2                                            
REMARK 470     PHE A  63    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     ARG A  83    CB   CG   CD   NE   CZ   NH1  NH2                   
REMARK 470     MET A  84    CG   SD   CE                                        
REMARK 470     LEU A  91    CG   CD1  CD2                                       
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   O    HOH A   340     O    HOH A   342              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    ARG A  56     -111.79   -111.20                                   
REMARK 500    ILE A  57      -94.04    -79.48                                   
REMARK 500    ILE A  65      -70.30     60.71                                   
REMARK 500    ASP A 129     -139.74    -72.87                                   
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 357        DISTANCE =  6.13 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                              MG A 202  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 THR A  42   OG1                                                    
REMARK 620 2 GLU A 106   OE1 113.2                                              
REMARK 620 3 ADP A 201   O1B  61.9 114.5                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ADP A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MG A 202                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 203                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 204                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 205                 
DBREF  5MVR A    2   158  UNP    O05515   TSAE_BACSU       2    158             
SEQADV 5MVR GLY A   -3  UNP  O05515              EXPRESSION TAG                 
SEQADV 5MVR SER A   -2  UNP  O05515              EXPRESSION TAG                 
SEQADV 5MVR HIS A   -1  UNP  O05515              EXPRESSION TAG                 
SEQADV 5MVR MET A    0  UNP  O05515              EXPRESSION TAG                 
SEQADV 5MVR VAL A    1  UNP  O05515              EXPRESSION TAG                 
SEQRES   1 A  162  GLY SER HIS MET VAL LYS GLN LEU LYS TRP ARG THR VAL          
SEQRES   2 A  162  ASN PRO GLU GLU THR LYS ALA ILE ALA LYS LEU THR ALA          
SEQRES   3 A  162  ALA PHE ALA LYS PRO GLY ASP VAL LEU THR LEU GLU GLY          
SEQRES   4 A  162  ASP LEU GLY ALA GLY LYS THR THR PHE THR LYS GLY PHE          
SEQRES   5 A  162  ALA GLU GLY LEU GLY ILE THR ARG ILE VAL ASN SER PRO          
SEQRES   6 A  162  THR PHE THR ILE ILE LYS GLU TYR ASN ASP GLY VAL LEU          
SEQRES   7 A  162  PRO LEU TYR HIS MET ASP VAL TYR ARG MET GLU ASP GLU          
SEQRES   8 A  162  SER GLU ASP LEU GLY LEU ASP GLU TYR PHE HIS GLY GLN          
SEQRES   9 A  162  GLY VAL CYS LEU VAL GLU TRP ALA HIS LEU ILE GLU GLU          
SEQRES  10 A  162  GLN LEU PRO GLN GLU ARG LEU GLN ILE VAL ILE LYS ARG          
SEQRES  11 A  162  ALA GLY ASP ASP GLU ARG GLU ILE THR PHE THR ALA VAL          
SEQRES  12 A  162  GLY ASN ARG TYR GLU MET LEU CYS GLU GLU LEU SER ARG          
SEQRES  13 A  162  HIS ASP ASN ILE SER ASN                                      
HET    ADP  A 201      27                                                       
HET     MG  A 202       1                                                       
HET    EDO  A 203       4                                                       
HET    EDO  A 204       4                                                       
HET    EDO  A 205       4                                                       
HETNAM     ADP ADENOSINE-5'-DIPHOSPHATE                                         
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  ADP    C10 H15 N5 O10 P2                                            
FORMUL   3   MG    MG 2+                                                        
FORMUL   4  EDO    3(C2 H6 O2)                                                  
FORMUL   7  HOH   *57(H2 O)                                                     
HELIX    1 AA1 ASN A   10  PHE A   24  1                                  15    
HELIX    2 AA2 GLY A   40  LEU A   52  1                                  13    
HELIX    3 AA3 LEU A   93  HIS A   98  1                                   6    
HELIX    4 AA4 ALA A  108  LEU A  115  5                                   8    
HELIX    5 AA5 GLY A  140  HIS A  153  1                                  14    
SHEET    1 AA1 7 LYS A   2  THR A   8  0                                        
SHEET    2 AA1 7 GLU A 131  VAL A 139 -1  O  PHE A 136   N  LEU A   4           
SHEET    3 AA1 7 ARG A 119  ALA A 127 -1  N  ALA A 127   O  GLU A 131           
SHEET    4 AA1 7 VAL A  30  GLU A  34  1  N  GLU A  34   O  ILE A 122           
SHEET    5 AA1 7 VAL A 102  GLU A 106  1  O  CYS A 103   N  LEU A  31           
SHEET    6 AA1 7 LEU A  76  ASP A  80  1  N  MET A  79   O  GLU A 106           
SHEET    7 AA1 7 ILE A  66  TYR A  69 -1  N  TYR A  69   O  LEU A  76           
LINK         OG1 THR A  42                MG    MG A 202     1555   1555  2.89  
LINK         OE1 GLU A 106                MG    MG A 202     1555   1555  2.61  
LINK         O1B ADP A 201                MG    MG A 202     1555   1555  2.58  
CISPEP   1 PRO A   27    GLY A   28          0       -19.18                     
CISPEP   2 TYR A   82    ARG A   83          0        -6.33                     
CISPEP   3 ARG A   83    MET A   84          0         6.60                     
CISPEP   4 LEU A   91    GLY A   92          0        -1.84                     
SITE     1 AC1 15 THR A   8  ASN A  10  PRO A  11  THR A  14                    
SITE     2 AC1 15 ASP A  36  GLY A  38  ALA A  39  GLY A  40                    
SITE     3 AC1 15 LYS A  41  THR A  42  THR A  43  ARG A 132                    
SITE     4 AC1 15  MG A 202  HOH A 303  HOH A 333                               
SITE     1 AC2  3 THR A  42  GLU A 106  ADP A 201                               
SITE     1 AC3  3 LYS A   2  GLN A   3  HOH A 322                               
SITE     1 AC4  1 SER A  -2                                                     
SITE     1 AC5  1 GLN A 121                                                     
CRYST1   68.590   59.820   39.340  90.00 110.09  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      0.014579  0.000000  0.005331        0.00000                         
SCALE2      0.000000  0.016717  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.027066        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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