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Database: PDB
Entry: 2K7S
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Original site: 2K7S 
HEADER    TRANSCRIPTION                           20-AUG-08   2K7S              
TITLE     HUMAN ARNT C-TERMINAL PAS DOMAIN, 3 RESIDUE IB SLIP                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ARYL HYDROCARBON RECEPTOR NUCLEAR TRANSLOCATOR;            
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: ARNT PAS-B;                                                
COMPND   5 SYNONYM: ARNT PROTEIN, DIOXIN RECEPTOR, NUCLEAR TRANSLOCATOR,        
COMPND   6 HYPOXIA-INDUCIBLE FACTOR 1 BETA, HIF-1 BETA;                         
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: ARNT;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PHIS-PARALLEL                             
KEYWDS    ARNT PAS-B, BETA-STRAND SLIP, PAS DOMAIN, ACTIVATOR, ALTERNATIVE      
KEYWDS   2 SPLICING, DNA-BINDING, NUCLEUS, POLYMORPHISM, TRANSCRIPTION,         
KEYWDS   3 TRANSCRIPTION REGULATION                                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    M.R.EVANS,P.B.CARD,K.H.GARDNER                                        
REVDAT   3   19-FEB-20 2K7S    1       REMARK SEQADV                            
REVDAT   2   10-MAR-09 2K7S    1       JRNL                                     
REVDAT   1   20-JAN-09 2K7S    0                                                
JRNL        AUTH   M.R.EVANS,P.B.CARD,K.H.GARDNER                               
JRNL        TITL   ARNT PAS-B HAS A FRAGILE NATIVE STATE STRUCTURE WITH AN      
JRNL        TITL 2 ALTERNATIVE BETA-SHEET REGISTER NEARBY IN SEQUENCE SPACE     
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 106  2617 2009              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   19196990                                                     
JRNL        DOI    10.1073/PNAS.0808270106                                      
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   P.B.CARD,P.J.A.ERBEL,K.H.GARDNER                             
REMARK   1  TITL   STRUCTURAL BASIS OF ARNT PAS-B DIMERIZATION: USE OF A COMMON 
REMARK   1  TITL 2 BETA-SHEET INTERFACE FOR HETERO- AND HOMODIMERIZATION        
REMARK   1  REF    J.MOL.BIOL.                   V. 353   664 2005              
REMARK   1  REFN                   ISSN 0022-2836                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : NMRPIPE 2.3, CNS 1.2                                 
REMARK   3   AUTHORS     : DELAGLIO, GRZESIEK, VUISTER, ZHU, PFEIFER AND BAX    
REMARK   3                 (NMRPIPE), BRUNGER, ADAMS, CLORE, GROS, NILGES AND   
REMARK   3                 READ (CNS)                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2K7S COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-AUG-08.                  
REMARK 100 THE DEPOSITION ID IS D_1000100783.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.5                                
REMARK 210  IONIC STRENGTH                 : 17                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 900 UM [U-98% 13C; U-98% 15N]      
REMARK 210                                   ARNT PAS-B SLIPPED IB STRAND, 50   
REMARK 210                                   MM TRIS, 17 MM SODIUM CHLORIDE,    
REMARK 210                                   5 MM DTT, 90% H2O/10% D2O          
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   3D HNCACB; 3D CBCA(CO)NH; 3D       
REMARK 210                                   HNCO; 2D 1H-1H TOCSY; 2D 1H-1H     
REMARK 210                                   NOESY; 3D 1H-13C NOESY; 3D 1H-     
REMARK 210                                   15N NOESY                          
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRVIEW 5.2.2, ARIA 2.1, CNS 1.2   
REMARK 210   METHOD USED                   : SIMULATED ANNEALING, TORSION       
REMARK 210                                   ANGLE DYNAMICS, MOLECULAR          
REMARK 210                                   DYNAMICS                           
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 1000                               
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: MONOMERIC                         
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 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 ASP A   4       33.81   -146.08                                   
REMARK 500  1 CYS A   7      -82.55    -71.94                                   
REMARK 500  1 THR A  10      -44.83    171.02                                   
REMARK 500  1 PHE A  24      146.95   -172.35                                   
REMARK 500  1 HIS A  27      -12.80    -49.92                                   
REMARK 500  1 LYS A  68       85.45     32.88                                   
REMARK 500  1 TRP A  85       90.04    -69.12                                   
REMARK 500  1 SER A  91       72.08   -113.11                                   
REMARK 500  1 ALA A  95      172.83    -53.00                                   
REMARK 500  1 GLN A  96      -83.85    -76.63                                   
REMARK 500  1 TYR A  99       30.68    -82.96                                   
REMARK 500  1 GLU A 102     -155.81    -90.70                                   
REMARK 500  1 ASN A 110     -152.96    -97.93                                   
REMARK 500  1 THR A 111     -171.75     53.84                                   
REMARK 500  1 LYS A 114      -68.89   -130.33                                   
REMARK 500  2 MET A   3      -90.71     58.22                                   
REMARK 500  2 CYS A   7      -77.54    -51.60                                   
REMARK 500  2 THR A  10      -42.65    169.08                                   
REMARK 500  2 PHE A  24      147.05   -173.66                                   
REMARK 500  2 LYS A  68       75.04     31.39                                   
REMARK 500  2 SER A  91       70.34   -112.53                                   
REMARK 500  2 THR A  94      117.31    -38.62                                   
REMARK 500  2 ALA A  95      173.85    -50.25                                   
REMARK 500  2 GLN A  96      -86.05    -73.50                                   
REMARK 500  2 GLU A 102     -154.87    -88.19                                   
REMARK 500  2 LYS A 114      -82.41    -62.94                                   
REMARK 500  2 SER A 116     -171.36     60.22                                   
REMARK 500  2 SER A 117     -169.62    -67.63                                   
REMARK 500  2 GLN A 118      -79.84    -59.60                                   
REMARK 500  3 ALA A   2      -60.41   -146.53                                   
REMARK 500  3 ASP A   4      -60.46    -95.09                                   
REMARK 500  3 ASN A   5      126.61     64.95                                   
REMARK 500  3 CYS A   7      -72.08    -76.40                                   
REMARK 500  3 PRO A   9     -157.51    -92.31                                   
REMARK 500  3 THR A  10      -45.77    175.92                                   
REMARK 500  3 LYS A  68       86.79     31.11                                   
REMARK 500  3 SER A  91       69.34   -113.47                                   
REMARK 500  3 ALA A  95      170.00    -48.73                                   
REMARK 500  3 GLN A  96      -91.39    -64.65                                   
REMARK 500  3 GLU A 102     -158.82    -92.86                                   
REMARK 500  3 ASN A 110      -75.62   -117.92                                   
REMARK 500  3 ASN A 112       76.73   -165.91                                   
REMARK 500  3 VAL A 113       94.37     61.74                                   
REMARK 500  3 LYS A 114      154.51     64.54                                   
REMARK 500  3 ASN A 115     -172.21     59.11                                   
REMARK 500  4 ASP A   4       55.28   -169.94                                   
REMARK 500  4 ASN A   5      -73.46    -65.04                                   
REMARK 500  4 CYS A   7      -70.42    -79.58                                   
REMARK 500  4 THR A  10      -45.29    172.08                                   
REMARK 500  4 PHE A  24      147.54   -171.81                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     315 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1X0O   RELATED DB: PDB                                   
REMARK 900 ARNT PAS-B WILDTYPE                                                  
REMARK 900 RELATED ID: 15928   RELATED DB: BMRB                                 
DBREF  2K7S A    5   119  UNP    P27540   ARNT_HUMAN     356    470             
SEQADV 2K7S GLY A    1  UNP  P27540              EXPRESSION TAG                 
SEQADV 2K7S ALA A    2  UNP  P27540              EXPRESSION TAG                 
SEQADV 2K7S MET A    3  UNP  P27540              EXPRESSION TAG                 
SEQADV 2K7S ASP A    4  UNP  P27540              EXPRESSION TAG                 
SEQADV 2K7S GLN A   93  UNP  P27540    PHE   444 ENGINEERED                     
SEQADV 2K7S ALA A   95  UNP  P27540    PHE   446 ENGINEERED                     
SEQADV 2K7S THR A  105  UNP  P27540    TYR   456 ENGINEERED                     
SEQRES   1 A  119  GLY ALA MET ASP ASN VAL CYS GLN PRO THR GLU PHE ILE          
SEQRES   2 A  119  SER ARG HIS ASN ILE GLU GLY ILE PHE THR PHE VAL ASP          
SEQRES   3 A  119  HIS ARG CYS VAL ALA THR VAL GLY TYR GLN PRO GLN GLU          
SEQRES   4 A  119  LEU LEU GLY LYS ASN ILE VAL GLU PHE CYS HIS PRO GLU          
SEQRES   5 A  119  ASP GLN GLN LEU LEU ARG ASP SER PHE GLN GLN VAL VAL          
SEQRES   6 A  119  LYS LEU LYS GLY GLN VAL LEU SER VAL MET PHE ARG PHE          
SEQRES   7 A  119  ARG SER LYS ASN GLN GLU TRP LEU TRP MET ARG THR SER          
SEQRES   8 A  119  SER GLN THR ALA GLN ASN PRO TYR SER ASP GLU ILE GLU          
SEQRES   9 A  119  THR ILE ILE CYS THR ASN THR ASN VAL LYS ASN SER SER          
SEQRES  10 A  119  GLN GLU                                                      
HELIX    1   1 ARG A   28  VAL A   33  1                                   6    
HELIX    2   2 GLN A   36  LEU A   41  1                                   6    
HELIX    3   3 ASN A   44  CYS A   49  1                                   6    
HELIX    4   4 HIS A   50  LEU A   67  1                                  18    
HELIX    5   5 PRO A   98  GLU A  102  5                                   5    
SHEET    1   A 5 PHE A  22  VAL A  25  0                                        
SHEET    2   A 5 GLU A  11  HIS A  16 -1  N  ARG A  15   O  PHE A  24           
SHEET    3   A 5 ILE A 103  THR A 109 -1  O  ILE A 107   N  PHE A  12           
SHEET    4   A 5 TRP A  85  GLN A  93 -1  N  ARG A  89   O  CYS A 108           
SHEET    5   A 5 LEU A  72  ARG A  79 -1  N  PHE A  76   O  MET A  88           
CISPEP   1 ASN A   97    PRO A   98          1         0.60                     
CISPEP   2 ASN A   97    PRO A   98          2         0.19                     
CISPEP   3 ASN A   97    PRO A   98          3        -0.32                     
CISPEP   4 ASN A   97    PRO A   98          4         0.24                     
CISPEP   5 ASN A   97    PRO A   98          5        -0.02                     
CISPEP   6 ASN A   97    PRO A   98          6         0.21                     
CISPEP   7 ASN A   97    PRO A   98          7         0.22                     
CISPEP   8 ASN A   97    PRO A   98          8         0.01                     
CISPEP   9 ASN A   97    PRO A   98          9         0.32                     
CISPEP  10 ASN A   97    PRO A   98         10         0.17                     
CISPEP  11 ASN A   97    PRO A   98         11         0.71                     
CISPEP  12 ASN A   97    PRO A   98         12         0.17                     
CISPEP  13 ASN A   97    PRO A   98         13         0.05                     
CISPEP  14 ASN A   97    PRO A   98         14         0.23                     
CISPEP  15 ASN A   97    PRO A   98         15         0.29                     
CISPEP  16 ASN A   97    PRO A   98         16        -0.08                     
CISPEP  17 ASN A   97    PRO A   98         17        -0.40                     
CISPEP  18 ASN A   97    PRO A   98         18         0.06                     
CISPEP  19 ASN A   97    PRO A   98         19         0.64                     
CISPEP  20 ASN A   97    PRO A   98         20         0.21                     
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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