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Database: PDB
Entry: 2HCJ
LinkDB: 2HCJ
Original site: 2HCJ 
HEADER    TRANSLATION                             16-JUN-06   2HCJ              
TITLE     TRYPSIN-MODIFIED ELONGATION FACTOR TU IN COMPLEX WITH TETRACYCLINE    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTEIN CHAIN ELONGATION FACTOR EF-TU;                     
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: EF-TU FRAGMENT, RESIDUES 8-44;                             
COMPND   5 MOL_ID: 2;                                                           
COMPND   6 MOLECULE: PROTEIN CHAIN ELONGATION FACTOR EF-TU;                     
COMPND   7 CHAIN: B;                                                            
COMPND   8 FRAGMENT: EF-TU FRAGMENT, RESIDUES 59-393                            
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 562;                                                 
SOURCE   4 STRAIN: TUFA;                                                        
SOURCE   5 MOL_ID: 2;                                                           
SOURCE   6 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   7 ORGANISM_TAXID: 562;                                                 
SOURCE   8 STRAIN: TUFA                                                         
KEYWDS    TRYPSIN-MODIFIED EF-TU, GTPASE CENTER, COMPLEX WITH TETRACYCLINE,     
KEYWDS   2 TRANSLATION                                                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.MUI,S.E.HEFFRON,A.AORORA,K.ABEL,E.BERGMANN,F.JURNAK                 
REVDAT   3   05-SEP-18 2HCJ    1       TITLE                                    
REVDAT   2   24-FEB-09 2HCJ    1       VERSN                                    
REVDAT   1   31-OCT-06 2HCJ    0                                                
JRNL        AUTH   S.E.HEFFRON,S.MUI,A.AORORA,K.ABEL,E.BERGMANN,F.JURNAK        
JRNL        TITL   MOLECULAR COMPLEMENTARITY BETWEEN TETRACYCLINE AND THE       
JRNL        TITL 2 GTPASE ACTIVE SITE OF ELONGATION FACTOR TU.                  
JRNL        REF    ACTA CRYSTALLOGR.,SECT.D      V.  62  1392 2006              
JRNL        REFN                   ISSN 0907-4449                               
JRNL        PMID   17057344                                                     
JRNL        DOI    10.1107/S0907444906035426                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.12 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.12                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 51.92                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 2361145.500                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 92.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 20748                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.200                           
REMARK   3   FREE R VALUE                     : 0.234                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1007                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.007                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.12                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.22                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 62.90                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1638                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2960                       
REMARK   3   BIN FREE R VALUE                    : 0.3490                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.90                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 84                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.038                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2834                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 74                                      
REMARK   3   SOLVENT ATOMS            : 160                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 39.30                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 43.67                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.87000                                              
REMARK   3    B22 (A**2) : 0.87000                                              
REMARK   3    B33 (A**2) : -1.73000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.25                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.23                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.32                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.27                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.009                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.600                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 25.00                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.950                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 2.000 ; 2.000                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 3.100 ; 3.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 4.880 ; 4.500                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 6.240 ; 6.000                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : CNS BULK SOLVENT MODEL USED                          
REMARK   3   KSOL        : 0.33                                                 
REMARK   3   BSOL        : 52.23                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : MYTOPPAR:GDP_CNS4.PARAM                        
REMARK   3  PARAMETER FILE  5  : MYTOPPAR:TAC_CNS10.PARAM                       
REMARK   3  PARAMETER FILE  6  : MYTOPPAR:CSO_CEA_CNS.PARAM                     
REMARK   3  PARAMETER FILE  7  : MYTOPPAR:OTHER_SOLVENT.PARAM                   
REMARK   3  PARAMETER FILE  8  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : MYTOPPAR:GDP_CNS4.TOP                          
REMARK   3  TOPOLOGY FILE  5   : MYTOPPAR:TAC_CNS6.TOP                          
REMARK   3  TOPOLOGY FILE  6   : MYTOPPAR:CSO_OXY-CYS_CNS.TOP                   
REMARK   3  TOPOLOGY FILE  7   : MYTOPPAR:OTHER_SOLVENT.TOP                     
REMARK   3  TOPOLOGY FILE  8   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: A GLYOXYLIC ACID MOLECULE (GLV) WAS       
REMARK   3  MODELED INTO DENSITY NEAR ARG269, BUT THE ACTUAL IDENTITY OF        
REMARK   3  THIS SOLVENT MOLECULE, PRESUMED TO BE A CONTAMINANT, IS             
REMARK   3  UNCERTAIN.                                                          
REMARK   4                                                                      
REMARK   4 2HCJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-JUN-06.                  
REMARK 100 THE DEPOSITION ID IS D_1000038196.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 04-OCT-99                          
REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU                             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20773                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.120                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 51.920                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.0                               
REMARK 200  DATA REDUNDANCY                : 2.700                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.04600                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.12                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.18                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 57.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.40                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.41600                            
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: EPMR                                                  
REMARK 200 STARTING MODEL: CHAIN A, RESIDUES 8-39, 59-260, 264-393 OF TM-EF     
REMARK 200  -TU-MGGDP IN SPACE GROUP C2221, 1.9A MODEL (UNPUBLISHED)            
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.62                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.30                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: VAPOR DIFFUSION, SITTING DROP            
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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       78.66500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       34.55500            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       34.55500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000      117.99750            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       34.55500            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       34.55500            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       39.33250            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       34.55500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       34.55500            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000      117.99750            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       34.55500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       34.55500            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       39.33250            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       78.66500            
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: 5090 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 16660 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -65.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 S    SO4 A1005  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH B2005  LIES ON A SPECIAL POSITION.                          
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    41                                                      
REMARK 465     ALA A    42                                                      
REMARK 465     ALA A    43                                                      
REMARK 465     ARG A    44                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ALA B  95        2.88    -66.46                                   
REMARK 500    ALA B  96      104.43   -171.51                                   
REMARK 500    ASP B 142       91.83   -168.98                                   
REMARK 500    GLU B 215      -69.20   -101.83                                   
REMARK 500    SER B 221      100.23    -32.91                                   
REMARK 500    ILE B 247      -40.15     62.74                                   
REMARK 500    ARG B 262      -26.20     73.83                                   
REMARK 500    ARG B 333      -65.92     59.32                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 998  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH B2002   O                                                      
REMARK 620 2 THR A  25   OG1  84.7                                              
REMARK 620 3 TAC B 888   O11  85.8  80.7                                        
REMARK 620 4 GDP A 999   O2B 100.5  87.6 166.3                                  
REMARK 620 5 HOH A2001   O   102.1 170.0  92.4  98.2                            
REMARK 620 6 TAC B 888   O12 160.4  81.0  78.8  92.3  90.6                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA B1001  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP B 109   OD1                                                    
REMARK 620 2 THR B 108   O    92.8                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 998                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA B 1001                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA B 1002                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA B 1003                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 1005                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TAC B 888                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GDP A 999                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GLV B 1004                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2HDN   RELATED DB: PDB                                   
DBREF  2HCJ A    8    44  UNP    P0A6N1   EFTU_ECOLI       8     44             
DBREF  2HCJ B   59   393  UNP    P0A6N1   EFTU_ECOLI      59    393             
SEQADV 2HCJ CSO B   81  UNP  P0A6N1    CYS    81 MODIFIED RESIDUE               
SEQADV 2HCJ GLY B  393  UNP  P0A6N1    SER   393 VARIANT                        
SEQRES   1 A   37  THR LYS PRO HIS VAL ASN VAL GLY THR ILE GLY HIS VAL          
SEQRES   2 A   37  ASP HIS GLY LYS THR THR LEU THR ALA ALA ILE THR THR          
SEQRES   3 A   37  VAL LEU ALA LYS THR TYR GLY GLY ALA ALA ARG                  
SEQRES   1 B  335  GLY ILE THR ILE ASN THR SER HIS VAL GLU TYR ASP THR          
SEQRES   2 B  335  PRO THR ARG HIS TYR ALA HIS VAL ASP CSO PRO GLY HIS          
SEQRES   3 B  335  ALA ASP TYR VAL LYS ASN MET ILE THR GLY ALA ALA GLN          
SEQRES   4 B  335  MET ASP GLY ALA ILE LEU VAL VAL ALA ALA THR ASP GLY          
SEQRES   5 B  335  PRO MET PRO GLN THR ARG GLU HIS ILE LEU LEU GLY ARG          
SEQRES   6 B  335  GLN VAL GLY VAL PRO TYR ILE ILE VAL PHE LEU ASN LYS          
SEQRES   7 B  335  CYS ASP MET VAL ASP ASP GLU GLU LEU LEU GLU LEU VAL          
SEQRES   8 B  335  GLU MET GLU VAL ARG GLU LEU LEU SER GLN TYR ASP PHE          
SEQRES   9 B  335  PRO GLY ASP ASP THR PRO ILE VAL ARG GLY SER ALA LEU          
SEQRES  10 B  335  LYS ALA LEU GLU GLY ASP ALA GLU TRP GLU ALA LYS ILE          
SEQRES  11 B  335  LEU GLU LEU ALA GLY PHE LEU ASP SER TYR ILE PRO GLU          
SEQRES  12 B  335  PRO GLU ARG ALA ILE ASP LYS PRO PHE LEU LEU PRO ILE          
SEQRES  13 B  335  GLU ASP VAL PHE SER ILE SER GLY ARG GLY THR VAL VAL          
SEQRES  14 B  335  THR GLY ARG VAL GLU ARG GLY ILE ILE LYS VAL GLY GLU          
SEQRES  15 B  335  GLU VAL GLU ILE VAL GLY ILE LYS GLU THR GLN LYS SER          
SEQRES  16 B  335  THR CYS THR GLY VAL GLU MET PHE ARG LYS LEU LEU ASP          
SEQRES  17 B  335  GLU GLY ARG ALA GLY GLU ASN VAL GLY VAL LEU LEU ARG          
SEQRES  18 B  335  GLY ILE LYS ARG GLU GLU ILE GLU ARG GLY GLN VAL LEU          
SEQRES  19 B  335  ALA LYS PRO GLY THR ILE LYS PRO HIS THR LYS PHE GLU          
SEQRES  20 B  335  SER GLU VAL TYR ILE LEU SER LYS ASP GLU GLY GLY ARG          
SEQRES  21 B  335  HIS THR PRO PHE PHE LYS GLY TYR ARG PRO GLN PHE TYR          
SEQRES  22 B  335  PHE ARG THR THR ASP VAL THR GLY THR ILE GLU LEU PRO          
SEQRES  23 B  335  GLU GLY VAL GLU MET VAL MET PRO GLY ASP ASN ILE LYS          
SEQRES  24 B  335  MET VAL VAL THR LEU ILE HIS PRO ILE ALA MET ASP ASP          
SEQRES  25 B  335  GLY LEU ARG PHE ALA ILE ARG GLU GLY GLY ARG THR VAL          
SEQRES  26 B  335  GLY ALA GLY VAL VAL ALA LYS VAL LEU GLY                      
MODRES 2HCJ CSO B   81  CYS  S-HYDROXYCYSTEINE                                  
HET    CSO  B  81       7                                                       
HET     MG  A 998       1                                                       
HET    SO4  A1005       5                                                       
HET    GDP  A 999      28                                                       
HET     NA  B1001       1                                                       
HET     NA  B1002       1                                                       
HET     NA  B1003       1                                                       
HET    TAC  B 888      32                                                       
HET    GLV  B1004       5                                                       
HETNAM     CSO S-HYDROXYCYSTEINE                                                
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     SO4 SULFATE ION                                                      
HETNAM     GDP GUANOSINE-5'-DIPHOSPHATE                                         
HETNAM      NA SODIUM ION                                                       
HETNAM     TAC TETRACYCLINE                                                     
HETNAM     GLV GLYOXYLIC ACID                                                   
HETSYN     GLV GLYOXALATE, GLYOXYLATE                                           
FORMUL   2  CSO    C3 H7 N O3 S                                                 
FORMUL   3   MG    MG 2+                                                        
FORMUL   4  SO4    O4 S 2-                                                      
FORMUL   5  GDP    C10 H15 N5 O11 P2                                            
FORMUL   6   NA    3(NA 1+)                                                     
FORMUL   9  TAC    C22 H24 N2 O8                                                
FORMUL  10  GLV    C2 H2 O3                                                     
FORMUL  11  HOH   *160(H2 O)                                                    
HELIX    1   1 GLY A   23  GLY A   40  1                                  18    
HELIX    2   2 GLY B   83  GLY B   94  1                                  12    
HELIX    3   3 MET B  112  VAL B  125  1                                  14    
HELIX    4   4 ASP B  142  TYR B  160  1                                  19    
HELIX    5   5 PRO B  163  THR B  167  5                                   5    
HELIX    6   6 SER B  173  GLU B  179  1                                   7    
HELIX    7   7 ASP B  181  ILE B  199  1                                  19    
HELIX    8   8 ARG B  204  LYS B  208  5                                   5    
HELIX    9   9 LYS B  282  ILE B  286  5                                   5    
HELIX   10  10 SER B  312  GLY B  316  5                                   5    
SHEET    1   A 6 SER B  65  ASP B  70  0                                        
SHEET    2   A 6 HIS B  75  ASP B  80 -1  O  TYR B  76   N  TYR B  69           
SHEET    3   A 6 HIS A  11  ILE A  17  1  N  VAL A  14   O  ALA B  77           
SHEET    4   A 6 GLY B 100  ALA B 106  1  O  ILE B 102   N  GLY A  15           
SHEET    5   A 6 ILE B 130  ASN B 135  1  O  ILE B 131   N  LEU B 103           
SHEET    6   A 6 ILE B 169  ARG B 171  1  O  VAL B 170   N  LEU B 134           
SHEET    1   B 7 LEU B 211  PRO B 213  0                                        
SHEET    2   B 7 VAL B 291  ALA B 293 -1  O  LEU B 292   N  LEU B 212           
SHEET    3   B 7 GLU B 241  VAL B 245 -1  N  GLU B 243   O  ALA B 293           
SHEET    4   B 7 GLN B 251  MET B 260 -1  O  SER B 253   N  VAL B 242           
SHEET    5   B 7 ASN B 273  LEU B 278 -1  O  LEU B 277   N  GLY B 257           
SHEET    6   B 7 GLY B 224  ARG B 230 -1  N  THR B 225   O  LEU B 278           
SHEET    7   B 7 VAL B 217  ILE B 220 -1  N  PHE B 218   O  VAL B 226           
SHEET    1   C 5 LEU B 211  PRO B 213  0                                        
SHEET    2   C 5 VAL B 291  ALA B 293 -1  O  LEU B 292   N  LEU B 212           
SHEET    3   C 5 GLU B 241  VAL B 245 -1  N  GLU B 243   O  ALA B 293           
SHEET    4   C 5 GLN B 251  MET B 260 -1  O  SER B 253   N  VAL B 242           
SHEET    5   C 5 LYS B 263  LEU B 265 -1  O  LEU B 265   N  VAL B 258           
SHEET    1   D 2 ILE B 235  LYS B 237  0                                        
SHEET    2   D 2 GLU B 267  ARG B 269 -1  O  GLY B 268   N  ILE B 236           
SHEET    1   E 7 PRO B 300  ILE B 310  0                                        
SHEET    2   E 7 ASN B 355  ALA B 367 -1  O  MET B 358   N  SER B 306           
SHEET    3   E 7 THR B 335  GLU B 342 -1  N  THR B 340   O  THR B 361           
SHEET    4   E 7 GLN B 329  PHE B 332 -1  N  PHE B 330   O  VAL B 337           
SHEET    5   E 7 ARG B 373  GLU B 378 -1  O  ALA B 375   N  TYR B 331           
SHEET    6   E 7 ARG B 381  VAL B 391 -1  O  GLY B 384   N  ILE B 376           
SHEET    7   E 7 PRO B 300  ILE B 310 -1  N  TYR B 309   O  ALA B 385           
SHEET    1   F 2 PHE B 322  PHE B 323  0                                        
SHEET    2   F 2 MET B 349  VAL B 350 -1  O  VAL B 350   N  PHE B 322           
LINK        MG    MG A 998                 O   HOH B2002     1555   1555  2.03  
LINK        MG    MG A 998                 OG1 THR A  25     1555   1555  2.21  
LINK        MG    MG A 998                 O11 TAC B 888     1555   1555  2.09  
LINK        MG    MG A 998                 O2B GDP A 999     1555   1555  2.06  
LINK        MG    MG A 998                 O   HOH A2001     1555   1555  1.99  
LINK        MG    MG A 998                 O12 TAC B 888     1555   1555  1.93  
LINK         C   ASP B  80                 N   CSO B  81     1555   1555  1.34  
LINK         C   CSO B  81                 N   PRO B  82     1555   1555  1.35  
LINK        NA    NA B1001                 OD1 ASP B 109     1555   1555  2.45  
LINK        NA    NA B1002                 OE2 GLU B 348     1555   1555  2.49  
LINK        NA    NA B1003                 OD2 ASP B 196     1555   1555  2.55  
LINK         O   THR B 108                NA    NA B1001     1555   1555  2.89  
SITE     1 AC1  5 THR A  25  GDP A 999  HOH A2001  TAC B 888                    
SITE     2 AC1  5 HOH B2002                                                     
SITE     1 AC2  4 THR B 108  ASP B 109  PHE B 323  HOH B2030                    
SITE     1 AC3  4 MET B 139  VAL B 140  ASP B 141  GLU B 348                    
SITE     1 AC4  1 ASP B 196                                                     
SITE     1 AC5  3 HOH A2105  TAC B 888  HOH B2006                               
SITE     1 AC6 17 THR A  25   MG A 998  GDP A 999  SO4 A1005                    
SITE     2 AC6 17 HOH A2001  THR B  64  SER B  65  ASP B  80                    
SITE     3 AC6 17 CSO B  81  PRO B  82  HOH B2002  HOH B2003                    
SITE     4 AC6 17 HOH B2004  HOH B2005  HOH B2006  HOH B2007                    
SITE     5 AC6 17 HOH B2146                                                     
SITE     1 AC7 20 ASP A  21  HIS A  22  GLY A  23  LYS A  24                    
SITE     2 AC7 20 THR A  25  THR A  26   MG A 998  HOH A2001                    
SITE     3 AC7 20 HOH A2059  HOH A2106  ASN B 135  LYS B 136                    
SITE     4 AC7 20 ASP B 138  MET B 139  SER B 173  ALA B 174                    
SITE     5 AC7 20 LEU B 175  TAC B 888  HOH B2003  HOH B2028                    
SITE     1 AC8  4 PHE B 261  ARG B 262  ARG B 269  GLU B 272                    
CRYST1   69.110   69.110  157.330  90.00  90.00  90.00 P 43 21 2     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      0.014470  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014470  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006356        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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