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Database: PDB
Entry: 6ES7
LinkDB: 6ES7
Original site: 6ES7 
HEADER    DNA BINDING PROTEIN                     19-OCT-17   6ES7              
TITLE     STRUCTURE AND DYNAMICS CONSPIRE IN THE EVOLUTION OF AFFINITY BETWEEN  
TITLE    2 INTRINSICALLY DISORDERED PROTEINS                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NUCLEAR RECEPTOR COACTIVATOR 3;                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: NCOA-3,ACTR,AMPLIFIED IN BREAST CANCER 1 PROTEIN,AIB-1,CBP- 
COMPND   5 INTERACTING PROTEIN,PCIP,CLASS E BASIC HELIX-LOOP-HELIX PROTEIN 42,  
COMPND   6 BHLHE42,RECEPTOR-ASSOCIATED COACTIVATOR 3,RAC-3,STEROID RECEPTOR     
COMPND   7 COACTIVATOR PROTEIN 3,SRC-3,THYROID HORMONE RECEPTOR ACTIVATOR       
COMPND   8 MOLECULE 1,TRAM-1;                                                   
COMPND   9 EC: 2.3.1.48;                                                        
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MOL_ID: 2;                                                           
COMPND  12 MOLECULE: CREB-BINDING PROTEIN;                                      
COMPND  13 CHAIN: B;                                                            
COMPND  14 EC: 2.3.1.48;                                                        
COMPND  15 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: NCOA3, AIB1, BHLHE42, RAC3, TRAM1;                             
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  10 ORGANISM_COMMON: HUMAN;                                              
SOURCE  11 ORGANISM_TAXID: 9606;                                                
SOURCE  12 GENE: CREBBP, CBP;                                                   
SOURCE  13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  14 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    COMPLEX, IDP, CID, NCBD, DNA BINDING PROTEIN                          
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    N.C.CHI                                                               
REVDAT   2   14-NOV-18 6ES7    1       JRNL                                     
REVDAT   1   31-OCT-18 6ES7    0                                                
JRNL        AUTH   P.JEMTH,E.KARLSSON,B.VOGELI,B.GUZOVSKY,E.ANDERSSON,          
JRNL        AUTH 2 G.HULTQVIST,J.DOGAN,P.GUNTERT,R.RIEK,C.N.CHI                 
JRNL        TITL   STRUCTURE AND DYNAMICS CONSPIRE IN THE EVOLUTION OF AFFINITY 
JRNL        TITL 2 BETWEEN INTRINSICALLY DISORDERED PROTEINS.                   
JRNL        REF    SCI ADV                       V.   4 U4130 2018              
JRNL        REFN                   ESSN 2375-2548                               
JRNL        PMID   30397651                                                     
JRNL        DOI    10.1126/SCIADV.AAU4130                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CYANA                                                
REMARK   3   AUTHORS     : GUNTERT P.                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6ES7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 16-SEP-18.                  
REMARK 100 THE DEPOSITION ID IS D_1200007174.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : NA                                 
REMARK 210  PRESSURE                       : 1 PA                               
REMARK 210  SAMPLE CONTENTS                : 100 % 13C/15N CID, 100 % 13C/15N   
REMARK 210                                   NCBD, 90% H2O/10% D2O              
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D HNCACB; 3D 1H   
REMARK 210                                   -1H NOESY; 2D TROSY; 3D HNCO;      
REMARK 210                                   2JHNHA; 3D TOCSY                   
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 700 MHZ; 900 MHZ          
REMARK 210  SPECTROMETER MODEL             : AVANCE; AVANCEII; AVANCEIII        
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : TARGET FUNCTION                    
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2860 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 5610 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.0 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 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 SER A1039      -41.73   -153.49                                   
REMARK 500  1 GLN A1042       44.45     36.92                                   
REMARK 500  1 SER A1043      -80.57   -148.33                                   
REMARK 500  1 THR A1059      -61.16    -95.64                                   
REMARK 500  1 ASP A1060      109.10    177.83                                   
REMARK 500  1 GLN A1079       31.30    -94.11                                   
REMARK 500  1 SER B2061     -173.61     56.50                                   
REMARK 500  1 SER B2076      165.19    -48.44                                   
REMARK 500  1 PRO B2077     -175.38    -69.74                                   
REMARK 500  1 GLN B2103       50.48     39.80                                   
REMARK 500  2 SER A1039      -74.80   -157.76                                   
REMARK 500  2 GLU A1040     -168.96    -70.37                                   
REMARK 500  2 SER A1043      -54.54     77.48                                   
REMARK 500  2 ASP A1060      133.01     93.13                                   
REMARK 500  2 GLN A1079      -73.26    -48.83                                   
REMARK 500  2 SER B2061     -171.16    -65.76                                   
REMARK 500  2 SER B2076      105.17    -45.78                                   
REMARK 500  2 PRO B2077      -89.71    -69.74                                   
REMARK 500  2 SER B2078     -167.84     52.43                                   
REMARK 500  2 GLN B2103       68.69     33.60                                   
REMARK 500  3 SER A1039       90.58     53.77                                   
REMARK 500  3 GLU A1040      -65.37     75.23                                   
REMARK 500  3 GLN A1042      -81.98    -62.76                                   
REMARK 500  3 SER A1043      -68.82   -162.63                                   
REMARK 500  3 ASP A1060      101.95   -176.75                                   
REMARK 500  3 ALA A1061      -72.61    -48.39                                   
REMARK 500  3 SER B2061      101.76     62.38                                   
REMARK 500  3 SER B2076       79.02      8.97                                   
REMARK 500  3 PRO B2077       80.81    -69.73                                   
REMARK 500  3 GLN B2103       61.68     35.77                                   
REMARK 500  4 SER A1039       49.68    -87.52                                   
REMARK 500  4 GLN A1042      -84.67   -148.76                                   
REMARK 500  4 ASP A1060      108.12    178.55                                   
REMARK 500  4 ALA A1061      -73.00    -48.73                                   
REMARK 500  4 SER B2076      165.75    -48.79                                   
REMARK 500  4 PRO B2077     -178.81    -69.78                                   
REMARK 500  4 GLN B2103       61.91     35.83                                   
REMARK 500  5 GLU A1040       68.22     67.74                                   
REMARK 500  5 ASP A1060       95.44    178.65                                   
REMARK 500  5 ALA A1061      -76.86    -49.87                                   
REMARK 500  5 SER B2061       98.71     60.21                                   
REMARK 500  5 PRO B2077       28.31    -69.83                                   
REMARK 500  5 GLN B2103       48.81     37.06                                   
REMARK 500  6 GLN A1042      -66.25   -144.78                                   
REMARK 500  6 SER A1043      -30.42   -145.78                                   
REMARK 500  6 ASP A1060      114.12    179.68                                   
REMARK 500  6 SER B2061       35.17   -167.01                                   
REMARK 500  6 SER B2076       55.84   -176.70                                   
REMARK 500  6 SER B2078      -92.54   -161.81                                   
REMARK 500  6 GLN B2103       79.31     34.95                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     160 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 34189   RELATED DB: BMRB                                 
REMARK 900 EVOLUTION OF STRUCTURE AND CONFORMATIONAL DYNAMICS IN INTRINSICALLY  
REMARK 900 DISORDERED PROTEINS OVER 600 MILLION YEARS                           
DBREF  6ES7 A 1040  1081  UNP    Q9Y6Q9   NCOA3_HUMAN   1045   1086             
DBREF  6ES7 B 2061  2109  UNP    Q92793   CBP_HUMAN     2061   2109             
SEQADV 6ES7 GLY A 1038  UNP  Q9Y6Q9              EXPRESSION TAG                 
SEQADV 6ES7 SER A 1039  UNP  Q9Y6Q9              EXPRESSION TAG                 
SEQADV 6ES7 GLY B 2060  UNP  Q92793              EXPRESSION TAG                 
SEQRES   1 A   44  GLY SER GLU GLY GLN SER ASP GLU ARG ALA LEU LEU ASP          
SEQRES   2 A   44  GLN LEU HIS THR LEU LEU SER ASN THR ASP ALA THR GLY          
SEQRES   3 A   44  LEU GLU GLU ILE ASP ARG ALA LEU GLY ILE PRO GLU LEU          
SEQRES   4 A   44  VAL ASN GLN GLY GLN                                          
SEQRES   1 B   50  GLY SER ILE SER PRO SER ALA LEU GLN ASP LEU LEU ARG          
SEQRES   2 B   50  THR LEU LYS SER PRO SER SER PRO GLN GLN GLN GLN GLN          
SEQRES   3 B   50  VAL LEU ASN ILE LEU LYS SER ASN PRO GLN LEU MET ALA          
SEQRES   4 B   50  ALA PHE ILE LYS GLN ARG THR ALA LYS TYR VAL                  
HELIX    1 AA1 SER A 1043  ASP A 1060  1                                  18    
HELIX    2 AA2 ASP A 1060  GLY A 1072  1                                  13    
HELIX    3 AA3 PRO A 1074  GLN A 1079  5                                   6    
HELIX    4 AA4 SER B 2063  SER B 2076  1                                  14    
HELIX    5 AA5 GLN B 2083  ASN B 2093  1                                  11    
HELIX    6 AA6 ASN B 2093  GLN B 2103  1                                  11    
HELIX    7 AA7 ARG B 2104  VAL B 2109  5                                   6    
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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