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Database: PDB
Entry: 2I8N
LinkDB: 2I8N
Original site: 2I8N 
HEADER    REPLICATION, TRANSCRIPTION REGULATOR    02-SEP-06   2I8N              
TITLE     SOLUTION STRUCTURE OF THE SECOND BROMODOMAIN OF BRD4                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: C-TERMINAL BROMODOMAIN;                                    
COMPND   5 SYNONYM: HUNK1 PROTEIN;                                              
COMPND   6 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: BRD4;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(GOLD);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET22B(+)                                 
KEYWDS    BROMODOMAIN, 3D STRUCTURE, STRUCTURAL GENOMICS, REPLICATION,          
KEYWDS   2 TRANSCRIPTION REGULATOR                                              
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    Y.LIU,J.H.WU,Y.Y.SHI                                                  
REVDAT   3   09-MAR-22 2I8N    1       REMARK SEQADV                            
REVDAT   2   24-FEB-09 2I8N    1       VERSN                                    
REVDAT   1   04-SEP-07 2I8N    0                                                
JRNL        AUTH   Y.LIU,J.H.WU,Y.Y.SHI                                         
JRNL        TITL   SOLUTION STRUCTURE OF THE SECOND BROMODOMAIN OF BRD4         
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : NMRPIPE 2.3, CNS 1.1                                 
REMARK   3   AUTHORS     : F.DELAGLIO (NMRPIPE),                                
REMARK   3  BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,   
REMARK   3  NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS)                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE NMR STRUCTURES ARE BASED ON A TOTAL   
REMARK   3  OF 1688 RESTRAINTS, 1490 ARE NOE-DERIVED DISTANCE CONSTRAINTS,      
REMARK   3  144 DIHEDRAL ANGLE RESTRANTS, 54 DISTANCE RESTRAINTS FROM           
REMARK   3  HYDROGEN BONDS.                                                     
REMARK   4                                                                      
REMARK   4 2I8N COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 06-SEP-06.                  
REMARK 100 THE DEPOSITION ID IS D_1000039275.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 293                                
REMARK 210  PH                             : 6.0                                
REMARK 210  IONIC STRENGTH                 : 20MM NA2HPO4, 50MM NACL            
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 1.0MM 15N, 13C-LABELED BRD4 C      
REMARK 210                                   -TERMINAL DOMAIN, 20MM PHOSPHATE   
REMARK 210                                   BUFFER(PH6.0), 50MM NACL, 5MM      
REMARK 210                                   EDTA, 10%(V/V)D2O                  
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY; 3D_15N     
REMARK 210                                   -SEPARATED_NOESY; 2D NOESY; 2D     
REMARK 210                                   TOCSY                              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DMX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : SPARKY 3, CNS 1.1, CSI 1.0,        
REMARK 210                                   MOLMOL 2K.2                        
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY SIMULATED        
REMARK 210                                   ANNEALING MOLECULAR DYNAMICS       
REMARK 210                                   TORSION ANGLE DYNAMICS             
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: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR      
REMARK 210  SPECTROSCOPY.                                                       
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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-20                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     HIS A   109                                                      
REMARK 465     HIS A   110                                                      
REMARK 465     HIS A   111                                                      
REMARK 465     HIS A   112                                                      
REMARK 465     HIS A   113                                                      
REMARK 465     HIS A   114                                                      
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  18       29.61   -143.55                                   
REMARK 500  1 PRO A  28     -173.70    -69.51                                   
REMARK 500  2 HIS A  18       30.16   -145.33                                   
REMARK 500  2 ASP A  30      100.08    -58.15                                   
REMARK 500  2 HIS A  45       77.43   -112.45                                   
REMARK 500  2 ASP A  85       67.91     60.13                                   
REMARK 500  3 HIS A  18       28.63   -140.69                                   
REMARK 500  3 PHE A  25       52.46   -141.70                                   
REMARK 500  3 PRO A  28      177.06    -57.79                                   
REMARK 500  3 ASP A  30       93.13    -61.16                                   
REMARK 500  3 ASP A  85       68.03     62.27                                   
REMARK 500  5 HIS A  18       33.40   -144.45                                   
REMARK 500  5 PRO A  28     -171.71    -62.38                                   
REMARK 500  5 ASP A  30      102.49    -57.92                                   
REMARK 500  5 ASP A  85       71.43     62.52                                   
REMARK 500  6 TYR A  26      -55.06   -127.89                                   
REMARK 500  6 PRO A  28     -177.22    -67.98                                   
REMARK 500  6 ASP A  30       97.69    -60.17                                   
REMARK 500  7 PHE A  25       58.24   -150.54                                   
REMARK 500  7 PRO A  28     -179.56    -59.47                                   
REMARK 500  7 VAL A  29       73.99   -107.70                                   
REMARK 500  7 ASP A  85       68.72     61.51                                   
REMARK 500  8 VAL A  29       76.47   -111.91                                   
REMARK 500  9 VAL A  29       75.14   -113.83                                   
REMARK 500  9 ASP A  30      103.74    -58.60                                   
REMARK 500 10 PHE A  25       36.16    -97.42                                   
REMARK 500 10 TYR A  26      -58.15   -131.51                                   
REMARK 500 10 ASP A  30      104.34    -58.69                                   
REMARK 500 10 ASP A  85       64.31     63.00                                   
REMARK 500 11 PRO A  28     -177.40    -59.18                                   
REMARK 500 11 ASP A  85       69.26     62.51                                   
REMARK 500 12 PRO A  28     -176.07    -60.35                                   
REMARK 500 13 HIS A  18       30.49   -148.58                                   
REMARK 500 13 TYR A  26      -58.09   -121.39                                   
REMARK 500 13 VAL A  29       79.76   -112.60                                   
REMARK 500 13 ASP A  30      104.35    -58.94                                   
REMARK 500 13 ASP A  85       70.58     62.57                                   
REMARK 500 14 VAL A  29       76.35   -113.18                                   
REMARK 500 14 ASP A  30       98.56    -60.10                                   
REMARK 500 14 LEU A  36       71.66   -118.47                                   
REMARK 500 14 ASP A  85       68.07     60.20                                   
REMARK 500 15 PRO A  28     -178.55    -63.19                                   
REMARK 500 16 HIS A  18       29.95   -144.13                                   
REMARK 500 16 ASP A  30      105.10    -59.74                                   
REMARK 500 16 ASP A  85       60.04     60.27                                   
REMARK 500 17 TYR A  26      -48.82   -131.19                                   
REMARK 500 17 ASP A  30       98.97    -59.49                                   
REMARK 500 17 HIS A  45       66.96   -118.68                                   
REMARK 500 17 ASP A  85       71.70     65.53                                   
REMARK 500 18 TYR A  26      -63.95   -137.86                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      56 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THE RESIDUE 107 AND 108 BELONG TO THE PLASMID VECTOR ITSELF          
DBREF  2I8N A    1   106  UNP    O60885   BRD4_HUMAN     352    457             
SEQADV 2I8N LEU A  107  UNP  O60885              SEE REMARK 999                 
SEQADV 2I8N GLN A  108  UNP  O60885              SEE REMARK 999                 
SEQADV 2I8N HIS A  109  UNP  O60885              EXPRESSION TAG                 
SEQADV 2I8N HIS A  110  UNP  O60885              EXPRESSION TAG                 
SEQADV 2I8N HIS A  111  UNP  O60885              EXPRESSION TAG                 
SEQADV 2I8N HIS A  112  UNP  O60885              EXPRESSION TAG                 
SEQADV 2I8N HIS A  113  UNP  O60885              EXPRESSION TAG                 
SEQADV 2I8N HIS A  114  UNP  O60885              EXPRESSION TAG                 
SEQRES   1 A  114  GLU GLN LEU LYS CYS CYS SER GLY ILE LEU LYS GLU MET          
SEQRES   2 A  114  PHE ALA LYS LYS HIS ALA ALA TYR ALA TRP PRO PHE TYR          
SEQRES   3 A  114  LYS PRO VAL ASP VAL GLU ALA LEU GLY LEU HIS ASP TYR          
SEQRES   4 A  114  CYS ASP ILE ILE LYS HIS PRO MET ASP MET SER THR ILE          
SEQRES   5 A  114  LYS SER LYS LEU GLU ALA ARG GLU TYR ARG ASP ALA GLN          
SEQRES   6 A  114  GLU PHE GLY ALA ASP VAL ARG LEU MET PHE SER ASN CYS          
SEQRES   7 A  114  TYR LYS TYR ASN PRO PRO ASP HIS GLU VAL VAL ALA MET          
SEQRES   8 A  114  ALA ARG LYS LEU GLN ASP VAL PHE GLU MET ARG PHE ALA          
SEQRES   9 A  114  LYS MET LEU GLN HIS HIS HIS HIS HIS HIS                      
HELIX    1   1 GLU A    1  PHE A   14  1                                  14    
HELIX    2   2 ASP A   30  GLY A   35  1                                   6    
HELIX    3   3 HIS A   37  ILE A   43  1                                   7    
HELIX    4   4 ASP A   48  ALA A   58  1                                  11    
HELIX    5   5 ASP A   63  ASN A   82  1                                  20    
HELIX    6   6 HIS A   86  GLN A  108  1                                  23    
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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