GenomeNet

Database: PDB
Entry: 2K7O
LinkDB: 2K7O
Original site: 2K7O 
HEADER    METAL BINDING PROTEIN                   17-AUG-08   2K7O              
TITLE     CA2+-S100B, REFINED WITH RDCS                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTEIN S100-B;                                            
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: S100 CALCIUM-BINDING PROTEIN B, S-100 PROTEIN SUBUNIT BETA, 
COMPND   5 S-100 PROTEIN BETA CHAIN;                                            
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: RAT;                                                
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 GENE: S100B;                                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET 11A                                    
KEYWDS    S100 PROTEIN, CALCIUM BINDING, EF-HAND, CALCIUM, CYTOPLASM, METAL-    
KEYWDS   2 BINDING, NUCLEUS, ZINC, METAL BINDING PROTEIN                        
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    N.T.WRIGHT,K.G.INMAN,J.A.LEVINE,D.J.WEBER                             
REVDAT   3   16-MAR-22 2K7O    1       REMARK LINK                              
REVDAT   2   24-FEB-09 2K7O    1       VERSN                                    
REVDAT   1   18-NOV-08 2K7O    0                                                
JRNL        AUTH   N.T.WRIGHT,K.G.INMAN,J.A.LEVINE,B.R.CANNON,K.M.VARNEY,       
JRNL        AUTH 2 D.J.WEBER                                                    
JRNL        TITL   REFINEMENT OF THE SOLUTION STRUCTURE AND DYNAMIC PROPERTIES  
JRNL        TITL 2 OF CA(2+)-BOUND RAT S100B.                                   
JRNL        REF    J.BIOMOL.NMR                  V.  42   279 2008              
JRNL        REFN                   ISSN 0925-2738                               
JRNL        PMID   18949447                                                     
JRNL        DOI    10.1007/S10858-008-9282-Y                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR NIH, X-PLOR NIH                               
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE (X-PLOR     
REMARK   3                 NIH), SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE (X-   
REMARK   3                 PLOR NIH)                                            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2K7O COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-AUG-08.                  
REMARK 100 THE DEPOSITION ID IS D_1000100779.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 310                                
REMARK 210  PH                             : 6.7                                
REMARK 210  IONIC STRENGTH                 : 50                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 400 UM [U-15N] S100B, 10 MM        
REMARK 210                                   CACL2, 25 MM NACL, 10 MM [U-99%    
REMARK 210                                   2H] MES, PH 6.7, 10 MM DTT, .1     
REMARK 210                                   MM NAN3, 90% H2O/10% D2O           
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : IPAP; HNCOCA                       
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : DMX; AVANCE                        
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : X-PLOR NIH                         
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
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 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 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 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    PHE A    14     H    SER A    18              1.46            
REMARK 500   O    PHE B    14     H    SER B    18              1.47            
REMARK 500   O    ALA B    75     H    MET B    79              1.51            
REMARK 500   O    ALA A    75     H    MET A    79              1.52            
REMARK 500   O    VAL A    53     H    MET A    57              1.60            
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  1 HIS A  25       39.13     78.33                                   
REMARK 500  1 GLU A  39      -74.96    -88.03                                   
REMARK 500  1 SER A  41      -33.50   -145.46                                   
REMARK 500  1 GLU A  45     -109.41   -125.08                                   
REMARK 500  1 GLU A  46     -142.35     47.29                                   
REMARK 500  1 HIS B  25       39.83     78.47                                   
REMARK 500  1 GLU B  39      -75.37    -88.58                                   
REMARK 500  1 SER B  41      -33.88   -144.80                                   
REMARK 500  1 GLU B  45     -109.94   -125.28                                   
REMARK 500  1 GLU B  46     -141.98     48.14                                   
REMARK 500  2 LYS A  26       97.39   -169.68                                   
REMARK 500  2 GLU A  39      -71.62    -84.01                                   
REMARK 500  2 SER A  41      -48.54   -135.47                                   
REMARK 500  2 GLU A  45     -133.69   -171.34                                   
REMARK 500  2 LYS A  48      -79.53    -89.96                                   
REMARK 500  2 LYS B  26       97.52   -169.80                                   
REMARK 500  2 GLU B  39      -71.31    -83.99                                   
REMARK 500  2 SER B  41      -48.33   -135.79                                   
REMARK 500  2 GLU B  45     -133.58   -171.25                                   
REMARK 500  2 LYS B  48      -79.47    -89.97                                   
REMARK 500  3 GLU A  39      -75.27    -87.18                                   
REMARK 500  3 SER A  41      -33.56   -147.29                                   
REMARK 500  3 LEU A  44      -89.84   -110.08                                   
REMARK 500  3 PHE A  87       95.38   -170.72                                   
REMARK 500  3 PHE A  88      -76.93    -89.72                                   
REMARK 500  3 GLU A  89     -130.06     40.72                                   
REMARK 500  3 GLU B  39      -75.00    -86.81                                   
REMARK 500  3 SER B  41      -33.00   -147.96                                   
REMARK 500  3 LEU B  44      -89.99   -110.01                                   
REMARK 500  3 PHE B  87       95.51   -170.37                                   
REMARK 500  3 PHE B  88      -76.81    -89.75                                   
REMARK 500  3 GLU B  89     -130.05     40.30                                   
REMARK 500  4 HIS A  25       33.94     75.69                                   
REMARK 500  4 GLU A  39      -75.11    -87.96                                   
REMARK 500  4 SER A  41      -56.17   -124.94                                   
REMARK 500  4 ASP A  61       48.69    -79.11                                   
REMARK 500  4 ASP A  65      -29.23   -142.32                                   
REMARK 500  4 HIS B  25       32.83     75.99                                   
REMARK 500  4 GLU B  39      -74.80    -86.83                                   
REMARK 500  4 SER B  41      -56.06   -125.14                                   
REMARK 500  4 ASP B  61       49.70    -79.44                                   
REMARK 500  4 ASP B  65      -28.88   -142.64                                   
REMARK 500  5 ASP A  23     -140.29     48.85                                   
REMARK 500  5 LYS A  24      -39.00   -131.17                                   
REMARK 500  5 GLU A  39      -75.15    -88.45                                   
REMARK 500  5 SER A  41      -49.57   -140.48                                   
REMARK 500  5 LYS A  48      -72.23    -94.64                                   
REMARK 500  5 ASP B  23     -140.09     48.82                                   
REMARK 500  5 LYS B  24      -39.07   -131.31                                   
REMARK 500  5 GLU B  39      -75.17    -88.74                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     207 RAMACHANDRAN OUTLIERS.                        
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                              CA A 101  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 SER A  18   O                                                      
REMARK 620 2 GLU A  21   O    96.9                                              
REMARK 620 3 LYS A  26   O   141.5 115.1                                        
REMARK 620 4 GLU A  31   OE2  91.8 110.7  95.9                                  
REMARK 620 5 GLU A  31   OE1 138.9  87.6  66.9  49.2                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A 103  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A  61   OD1                                                    
REMARK 620 2 ASP A  63   OD1 133.0                                              
REMARK 620 3 ASP A  65   OD2 109.7  84.4                                        
REMARK 620 4 ASP A  65   OD1  84.3  74.3  45.9                                  
REMARK 620 5 GLU A  67   O    59.3 131.2  53.4  59.2                            
REMARK 620 6 GLU A  72   OE2 147.8  74.9  85.5 123.9 118.5                      
REMARK 620 7 GLU A  72   OE1 108.7  81.0 138.4 154.4 146.4  53.2                
REMARK 620 N                    1     2     3     4     5     6                 
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA B 102  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 SER B  18   O                                                      
REMARK 620 2 GLU B  21   O    97.9                                              
REMARK 620 3 LYS B  26   O   123.3 128.0                                        
REMARK 620 4 GLU B  31   OE2  84.5 121.7  94.8                                  
REMARK 620 5 GLU B  31   OE1 135.3 103.4  70.3  50.9                            
REMARK 620 N                    1     2     3     4                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA B 104  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP B  61   OD1                                                    
REMARK 620 2 ASP B  63   OD1 140.5                                              
REMARK 620 3 ASP B  65   OD2 111.1  89.5                                        
REMARK 620 4 ASP B  65   OD1  88.1  81.9  47.2                                  
REMARK 620 5 GLU B  67   O    61.4 137.4  51.6  59.7                            
REMARK 620 6 GLU B  72   OE2 137.1  75.9  84.3 126.6 111.2                      
REMARK 620 7 GLU B  72   OE1 103.7  82.2 133.6 164.1 135.5  49.3                
REMARK 620 N                    1     2     3     4     5     6                 
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 101                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA B 102                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 103                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA B 104                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1QLK   RELATED DB: PDB                                   
REMARK 900 CA2+-S100B, NO RDC                                                   
REMARK 900 RELATED ID: 1B4C   RELATED DB: PDB                                   
REMARK 900 APO-S100B                                                            
DBREF  2K7O A    1    91  UNP    P04631   S100B_RAT        2     92             
DBREF  2K7O B    1    91  UNP    P04631   S100B_RAT        2     92             
SEQRES   1 A   91  SER GLU LEU GLU LYS ALA MET VAL ALA LEU ILE ASP VAL          
SEQRES   2 A   91  PHE HIS GLN TYR SER GLY ARG GLU GLY ASP LYS HIS LYS          
SEQRES   3 A   91  LEU LYS LYS SER GLU LEU LYS GLU LEU ILE ASN ASN GLU          
SEQRES   4 A   91  LEU SER HIS PHE LEU GLU GLU ILE LYS GLU GLN GLU VAL          
SEQRES   5 A   91  VAL ASP LYS VAL MET GLU THR LEU ASP GLU ASP GLY ASP          
SEQRES   6 A   91  GLY GLU CYS ASP PHE GLN GLU PHE MET ALA PHE VAL SER          
SEQRES   7 A   91  MET VAL THR THR ALA CYS HIS GLU PHE PHE GLU HIS GLU          
SEQRES   1 B   91  SER GLU LEU GLU LYS ALA MET VAL ALA LEU ILE ASP VAL          
SEQRES   2 B   91  PHE HIS GLN TYR SER GLY ARG GLU GLY ASP LYS HIS LYS          
SEQRES   3 B   91  LEU LYS LYS SER GLU LEU LYS GLU LEU ILE ASN ASN GLU          
SEQRES   4 B   91  LEU SER HIS PHE LEU GLU GLU ILE LYS GLU GLN GLU VAL          
SEQRES   5 B   91  VAL ASP LYS VAL MET GLU THR LEU ASP GLU ASP GLY ASP          
SEQRES   6 B   91  GLY GLU CYS ASP PHE GLN GLU PHE MET ALA PHE VAL SER          
SEQRES   7 B   91  MET VAL THR THR ALA CYS HIS GLU PHE PHE GLU HIS GLU          
HET     CA  A 101       1                                                       
HET     CA  A 103       1                                                       
HET     CA  B 102       1                                                       
HET     CA  B 104       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   3   CA    4(CA 2+)                                                     
HELIX    1   1 SER A    1  GLY A   19  1                                  19    
HELIX    2   2 LYS A   28  GLU A   39  1                                  12    
HELIX    3   3 GLU A   49  ASP A   61  1                                  13    
HELIX    4   4 ASP A   69  CYS A   84  1                                  16    
HELIX    5   5 SER B    1  GLY B   19  1                                  19    
HELIX    6   6 LYS B   28  GLU B   39  1                                  12    
HELIX    7   7 GLU B   49  ASP B   61  1                                  13    
HELIX    8   8 ASP B   69  CYS B   84  1                                  16    
LINK         O   SER A  18                CA    CA A 101     1555   1555  2.40  
LINK         O   GLU A  21                CA    CA A 101     1555   1555  2.98  
LINK         O   LYS A  26                CA    CA A 101     1555   1555  2.76  
LINK         OE2 GLU A  31                CA    CA A 101     1555   1555  2.66  
LINK         OE1 GLU A  31                CA    CA A 101     1555   1555  2.51  
LINK         OD1 ASP A  61                CA    CA A 103     1555   1555  2.81  
LINK         OD1 ASP A  63                CA    CA A 103     1555   1555  2.76  
LINK         OD2 ASP A  65                CA    CA A 103     1555   1555  2.99  
LINK         OD1 ASP A  65                CA    CA A 103     1555   1555  2.27  
LINK         O   GLU A  67                CA    CA A 103     1555   1555  2.67  
LINK         OE2 GLU A  72                CA    CA A 103     1555   1555  2.36  
LINK         OE1 GLU A  72                CA    CA A 103     1555   1555  2.46  
LINK         O   SER B  18                CA    CA B 102     1555   1555  2.76  
LINK         O   GLU B  21                CA    CA B 102     1555   1555  2.63  
LINK         O   LYS B  26                CA    CA B 102     1555   1555  2.76  
LINK         OE2 GLU B  31                CA    CA B 102     1555   1555  2.69  
LINK         OE1 GLU B  31                CA    CA B 102     1555   1555  2.22  
LINK         OD1 ASP B  61                CA    CA B 104     1555   1555  2.87  
LINK         OD1 ASP B  63                CA    CA B 104     1555   1555  2.58  
LINK         OD2 ASP B  65                CA    CA B 104     1555   1555  2.94  
LINK         OD1 ASP B  65                CA    CA B 104     1555   1555  2.02  
LINK         O   GLU B  67                CA    CA B 104     1555   1555  2.71  
LINK         OE2 GLU B  72                CA    CA B 104     1555   1555  2.54  
LINK         OE1 GLU B  72                CA    CA B 104     1555   1555  2.62  
SITE     1 AC1  5 SER A  18  GLU A  21  ASP A  23  LYS A  26                    
SITE     2 AC1  5 GLU A  31                                                     
SITE     1 AC2  5 SER B  18  GLU B  21  ASP B  23  LYS B  26                    
SITE     2 AC2  5 GLU B  31                                                     
SITE     1 AC3  5 ASP A  61  ASP A  63  ASP A  65  GLU A  67                    
SITE     2 AC3  5 GLU A  72                                                     
SITE     1 AC4  5 ASP B  61  ASP B  63  ASP B  65  GLU B  67                    
SITE     2 AC4  5 GLU B  72                                                     
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                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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