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Database: PDB
Entry: 1AA9
LinkDB: 1AA9
Original site: 1AA9 
HEADER    PROTO-ONCOGENE                          27-JAN-97   1AA9              
TITLE     HUMAN C-HA-RAS(1-171)(DOT)GDP, NMR, MINIMIZED AVERAGE                 
TITLE    2 STRUCTURE                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: C-HA-RAS;                                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 1 - 171;                                          
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 OTHER_DETAILS: COMPLEXED TO GUANOSINE 5'-DIPHOSPHATE                 
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: HUMAN C-HA-RAS GENE;                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: TG1;                                       
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PRGH;                                     
SOURCE  10 EXPRESSION_SYSTEM_GENE: HUMAN C-HA-RAS GENE                          
KEYWDS    RAS, ONCOGENE PROTEIN, GTP-BINDING PROTEIN, PROTO-ONCOGENE,           
KEYWDS   2 RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE, RSGI,               
KEYWDS   3 STRUCTURAL GENOMICS                                                  
EXPDTA    SOLUTION NMR                                                          
AUTHOR    Y.ITO,Y.YAMASAKI,Y.MUTO,G.KAWAI,S.NISHIMURA,T.MIYAZAWA,               
AUTHOR   2 S.YOKOYAMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE           
AUTHOR   3 (RSGI)                                                               
REVDAT   2   24-FEB-09 1AA9    1       VERSN                                    
REVDAT   1   29-JUL-97 1AA9    0                                                
JRNL        AUTH   Y.ITO,K.YAMASAKI,J.IWAHARA,T.TERADA,A.KAMIYA,                
JRNL        AUTH 2 M.SHIROUZU,Y.MUTO,G.KAWAI,S.YOKOYAMA,E.D.LAUE,               
JRNL        AUTH 3 M.WALCHLI,T.SHIBATA,S.NISHIMURA,T.MIYAZAWA                   
JRNL        TITL   REGIONAL POLYSTERISM IN THE GTP-BOUND FORM OF THE            
JRNL        TITL 2 HUMAN C-HA-RAS PROTEIN.                                      
JRNL        REF    BIOCHEMISTRY                  V.  36  9109 1997              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9230043                                                      
JRNL        DOI    10.1021/BI970296U                                            
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR                                               
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: SIMULATED ANNEALING REFINEMENT FOR        
REMARK   3  NMR STRUCTURE DETERMINATION.                                        
REMARK   4                                                                      
REMARK   4 1AA9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303                                
REMARK 210  PH                             : 5.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 1H-1H NOESY, 1H-15N HSQC, 1H-      
REMARK 210                                   13C HSQC, HMQC-J, 3D 15N-          
REMARK 210                                   SEPARATED NOESY, 3D 13C-           
REMARK 210                                   SEPARATED NOESY, HNHB, HN(CO)      
REMARK 210                                   HB, HNCA, HN(CO)CA, HNCO,          
REMARK 210                                   HNCACB, HCACO, HCCH-COSY, HCCH     
REMARK 210                                   -TOCSY                             
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ, 400 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AMX600, ARX400                     
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : FELIX 2.3, AZARA 1.0, X-PLOR       
REMARK 210                                   3.1                                
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 30                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : MINIMIZED AVERAGE STRUCTURE        
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
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    ILE A    46     N    GLY A    48              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    LYS A   5       93.13    -48.69                                   
REMARK 500    ALA A  18      -42.38    -29.39                                   
REMARK 500    ILE A  24      -80.32   -104.09                                   
REMARK 500    PRO A  34       42.38    -79.70                                   
REMARK 500    THR A  35      -38.18   -147.92                                   
REMARK 500    ILE A  36      177.86    -49.13                                   
REMARK 500    GLU A  37      123.37   -171.05                                   
REMARK 500    LYS A  42      136.47    176.89                                   
REMARK 500    VAL A  44     -163.31   -128.00                                   
REMARK 500    ASP A  47       74.71    -30.03                                   
REMARK 500    GLU A  49     -133.18   -110.74                                   
REMARK 500    THR A  58      137.28     67.38                                   
REMARK 500    ALA A  59     -165.59   -109.97                                   
REMARK 500    GLN A  61       24.74     44.06                                   
REMARK 500    GLU A  62      -97.72   -143.12                                   
REMARK 500    GLU A  63      -57.69   -163.92                                   
REMARK 500    TYR A  64     -106.52   -146.45                                   
REMARK 500    ARG A  68       56.19    -90.06                                   
REMARK 500    LYS A  88      -75.56    -39.57                                   
REMARK 500    TYR A  96      -72.17    -63.48                                   
REMARK 500    ILE A 100      -74.55    -54.16                                   
REMARK 500    LYS A 101      -28.15    -37.44                                   
REMARK 500    LYS A 104      -91.82    -53.34                                   
REMARK 500    ASP A 105      -51.88   -162.37                                   
REMARK 500    SER A 106     -163.88   -128.60                                   
REMARK 500    ASP A 108       45.30   -145.27                                   
REMARK 500    ASN A 116     -134.03    -59.28                                   
REMARK 500    LYS A 117       70.30    -25.63                                   
REMARK 500    ASP A 119      -77.79    -42.76                                   
REMARK 500    LEU A 120     -173.94    -52.84                                   
REMARK 500    ALA A 121     -107.83    -88.96                                   
REMARK 500    ALA A 122     -173.75     46.62                                   
REMARK 500    ARG A 123       74.34    146.43                                   
REMARK 500    THR A 144     -157.87   -122.83                                   
REMARK 500    SER A 145      110.07   -161.97                                   
REMARK 500    ARG A 149       28.21     42.55                                   
REMARK 500    VAL A 152      -35.71    -39.30                                   
REMARK 500    ILE A 163      -74.13    -77.50                                   
REMARK 500    LEU A 168      -61.31   -100.70                                   
REMARK 500    LYS A 170      -73.64    -21.34                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    ARG A  41         0.29    SIDE_CHAIN                              
REMARK 500    ARG A  68         0.31    SIDE_CHAIN                              
REMARK 500    ARG A  73         0.20    SIDE_CHAIN                              
REMARK 500    ARG A  97         0.27    SIDE_CHAIN                              
REMARK 500    ARG A 102         0.12    SIDE_CHAIN                              
REMARK 500    ARG A 123         0.26    SIDE_CHAIN                              
REMARK 500    ARG A 128         0.25    SIDE_CHAIN                              
REMARK 500    ARG A 135         0.22    SIDE_CHAIN                              
REMARK 500    ARG A 149         0.30    SIDE_CHAIN                              
REMARK 500    ARG A 161         0.32    SIDE_CHAIN                              
REMARK 500    ARG A 164         0.31    SIDE_CHAIN                              
REMARK 500    ARG A 169         0.29    SIDE_CHAIN                              
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 173  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 SER A  17   OG                                                     
REMARK 620 2 TYR A  32   O   117.1                                              
REMARK 620 3 ASP A  33   O   139.4  80.9                                        
REMARK 620 4 GDP A 180   O1B 109.4  74.5 110.5                                  
REMARK 620 5 GDP A 180   O2B  58.7  89.7 161.9  51.7                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 173                  
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GDP A 180                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: TRT001000212.1   RELATED DB: TARGETDB                    
DBREF  1AA9 A    1   171  UNP    P01112   RASH_HUMAN       1    171             
SEQRES   1 A  171  MET THR GLU TYR LYS LEU VAL VAL VAL GLY ALA GLY GLY          
SEQRES   2 A  171  VAL GLY LYS SER ALA LEU THR ILE GLN LEU ILE GLN ASN          
SEQRES   3 A  171  HIS PHE VAL ASP GLU TYR ASP PRO THR ILE GLU ASP SER          
SEQRES   4 A  171  TYR ARG LYS GLN VAL VAL ILE ASP GLY GLU THR CYS LEU          
SEQRES   5 A  171  LEU ASP ILE LEU ASP THR ALA GLY GLN GLU GLU TYR SER          
SEQRES   6 A  171  ALA MET ARG ASP GLN TYR MET ARG THR GLY GLU GLY PHE          
SEQRES   7 A  171  LEU CYS VAL PHE ALA ILE ASN ASN THR LYS SER PHE GLU          
SEQRES   8 A  171  ASP ILE HIS GLN TYR ARG GLU GLN ILE LYS ARG VAL LYS          
SEQRES   9 A  171  ASP SER ASP ASP VAL PRO MET VAL LEU VAL GLY ASN LYS          
SEQRES  10 A  171  CYS ASP LEU ALA ALA ARG THR VAL GLU SER ARG GLN ALA          
SEQRES  11 A  171  GLN ASP LEU ALA ARG SER TYR GLY ILE PRO TYR ILE GLU          
SEQRES  12 A  171  THR SER ALA LYS THR ARG GLN GLY VAL GLU ASP ALA PHE          
SEQRES  13 A  171  TYR THR LEU VAL ARG GLU ILE ARG GLN HIS LYS LEU ARG          
SEQRES  14 A  171  LYS LEU                                                      
HET     MG  A 173       1                                                       
HET    GDP  A 180      40                                                       
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     GDP GUANOSINE-5'-DIPHOSPHATE                                         
FORMUL   2   MG    MG 2+                                                        
FORMUL   3  GDP    C10 H15 N5 O11 P2                                            
HELIX    1  H1 LYS A   16  ILE A   24  1                                   9    
HELIX    2  H2 ASP A   69  ARG A   73  1                                   5    
HELIX    3  H3 GLU A   91  LYS A  104  1                                  14    
HELIX    4  H4 GLU A  126  TYR A  137  1                                  12    
HELIX    5  H5 VAL A  152  GLN A  165  1                                  14    
SHEET    1  S1 6 SER A  39  ILE A  46  0                                        
SHEET    2  S1 6 GLU A  49  ASP A  57 -1  O  LEU A  53   N  LYS A  42           
SHEET    3  S1 6 THR A   2  VAL A   9  1  O  LEU A   6   N  LEU A  56           
SHEET    4  S1 6 GLY A  77  ILE A  84  1  O  LEU A  79   N  VAL A   9           
SHEET    5  S1 6 PRO A 110  LYS A 117  1  O  VAL A 112   N  CYS A  80           
SHEET    6  S1 6 PRO A 140  THR A 144  1  O  ILE A 142   N  GLY A 115           
LINK        MG    MG A 173                 OG  SER A  17     1555   1555  2.64  
LINK        MG    MG A 173                 O   TYR A  32     1555   1555  3.10  
LINK        MG    MG A 173                 O   ASP A  33     1555   1555  2.44  
LINK        MG    MG A 173                 O1B GDP A 180     1555   1555  2.80  
LINK        MG    MG A 173                 O2B GDP A 180     1555   1555  2.90  
SITE     1 AC1  4 SER A  17  TYR A  32  ASP A  33  GDP A 180                    
SITE     1 AC2 13 GLY A  12  GLY A  13  GLY A  15  LYS A  16                    
SITE     2 AC2 13 SER A  17  PHE A  28  ASP A  30  TYR A  32                    
SITE     3 AC2 13 LYS A 117  SER A 145  ALA A 146  LYS A 147                    
SITE     4 AC2 13  MG A 173                                                     
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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