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Database: PDB
Entry: 2NCZ
LinkDB: 2NCZ
Original site: 2NCZ 
HEADER    TRANSCRIPTION/TRANSFERASE               18-APR-16   2NCZ              
TITLE     SOLUTION NMR STRUCTURES OF BRD4 ET DOMAIN IN COMPLEX WITH NSD3_1      
TITLE    2 PEPTIDE                                                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 601-683;                                          
COMPND   5 SYNONYM: PROTEIN HUNK1;                                              
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: HISTONE-LYSINE N-METHYLTRANSFERASE NSD3;                   
COMPND   9 CHAIN: B;                                                            
COMPND  10 FRAGMENT: RESIDUES 152-163;                                          
COMPND  11 SYNONYM: NUCLEAR SET DOMAIN-CONTAINING PROTEIN 3, PROTEIN WHISTLE,   
COMPND  12 WHSC1-LIKE 1 ISOFORM 9 WITH METHYLTRANSFERASE ACTIVITY TO LYSINE,    
COMPND  13 WOLF-HIRSCHHORN SYNDROME CANDIDATE 1-LIKE PROTEIN 1, WHSC1-LIKE      
COMPND  14 PROTEIN 1;                                                           
COMPND  15 EC: 2.1.1.43;                                                        
COMPND  16 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, HUNK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET32A;                                    
SOURCE   9 MOL_ID: 2;                                                           
SOURCE  10 SYNTHETIC: YES;                                                      
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_COMMON: HUMAN;                                              
SOURCE  13 ORGANISM_TAXID: 9606                                                 
KEYWDS    TRANSCRIPTION, TRANSFERASE, TRANSCRIPTION-TRANSFERASE COMPLEX         
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    L.ZENG,M.ZHOU                                                         
REVDAT   2   20-JUL-16 2NCZ    1       JRNL                                     
REVDAT   1   29-JUN-16 2NCZ    0                                                
JRNL        AUTH   Q.ZHANG,L.ZENG,C.SHEN,Y.JU,T.KONUMA,C.ZHAO,C.R.VAKOC,        
JRNL        AUTH 2 M.M.ZHOU                                                     
JRNL        TITL   STRUCTURAL MECHANISM OF TRANSCRIPTIONAL REGULATOR NSD3       
JRNL        TITL 2 RECOGNITION BY THE ET DOMAIN OF BRD4.                        
JRNL        REF    STRUCTURE                     V.  24  1201 2016              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   27291650                                                     
JRNL        DOI    10.1016/J.STR.2016.04.019                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA 2.3, TALOS, CNS 1.2                             
REMARK   3   AUTHORS     : LINGE, O'DONOGHUE AND NILGES (ARIA), CORNILESCU,     
REMARK   3                 DELAGLIO AND BAX (TALOS), BRUNGER, ADAMS, CLORE,     
REMARK   3                 GROS, NILGES AND READ (CNS)                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2NCZ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-APR-16.                  
REMARK 100 THE RCSB ID CODE IS RCSB104709.                                      
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                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 10 MM SODIUM PHOSPHATE, 100 MM     
REMARK 210                                   SODIUM CHLORIDE, 2 MM [U-100% 2H]  
REMARK 210                                   DTT, 100% D2O; 10 MM SODIUM        
REMARK 210                                   PHOSPHATE, 100 MM SODIUM           
REMARK 210                                   CHLORIDE, 2 MM [U-100% 2H] DTT,    
REMARK 210                                   90% H2O/10% D2O                    
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D HNCACB; 3D      
REMARK 210                                   CBCA(CO)NH; 3D 1H-15N NOESY; 3D    
REMARK 210                                   1H-13C NOESY ALIPHATIC; 3D 1H-13C  
REMARK 210                                   NOESY AROMATIC; 3D FILTERED 1H-    
REMARK 210                                   13C NOESY ALIPHATIC; 3D FILTERED   
REMARK 210                                   1H-13C NOESY AROMATIC              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 900 MHZ; 600 MHZ; 500     
REMARK 210                                   MHZ                                
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE 2.3, NMRVIEW 5.04, CNS     
REMARK 210                                   1.2, TOPSPIN 2.1, PROCHECKNMR      
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS,            
REMARK 210                                   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 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    ILE B   206     HZ2  LYS B   208              1.58            
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 GLU A  41       77.99   -111.69                                   
REMARK 500  1 ARG A  76       28.06    -76.41                                   
REMARK 500  1 THR B 209       17.28     59.23                                   
REMARK 500  2 LYS A  78      -89.77    -89.24                                   
REMARK 500  2 ARG A  79       80.72     51.51                                   
REMARK 500  2 LYS B 208     -158.67   -177.10                                   
REMARK 500  3 PRO A  42        1.37    -68.79                                   
REMARK 500  3 PRO A  81       74.81    -66.84                                   
REMARK 500  3 LEU B 204       98.70   -166.24                                   
REMARK 500  3 LYS B 208     -151.08   -176.69                                   
REMARK 500  4 LYS A  78       78.75   -111.32                                   
REMARK 500  4 LYS B 208     -152.99   -160.31                                   
REMARK 500  5 LYS A  78      -87.57   -118.21                                   
REMARK 500  5 ARG A  79       89.38     52.96                                   
REMARK 500  5 LYS A  80       73.86   -161.61                                   
REMARK 500  5 LYS B 208     -159.65   -178.57                                   
REMARK 500  6 LYS A  77     -159.44   -136.59                                   
REMARK 500  6 LYS A  80       80.47    179.17                                   
REMARK 500  6 LYS B 208     -156.02   -172.04                                   
REMARK 500  7 GLU A   2      -61.73   -100.00                                   
REMARK 500  7 LYS A  78       70.29     57.61                                   
REMARK 500  7 LYS B 208     -165.61   -164.24                                   
REMARK 500  7 THR B 209      118.87     65.41                                   
REMARK 500  8 LYS A  77      -85.29     63.37                                   
REMARK 500  8 LYS A  78      -91.25     37.21                                   
REMARK 500  8 ILE B 202       78.95     61.11                                   
REMARK 500  8 LYS B 208     -163.59   -178.10                                   
REMARK 500  9 LYS A  80       57.56   -160.24                                   
REMARK 500  9 LYS B 208     -155.55   -175.36                                   
REMARK 500  9 THR B 209      113.10     68.34                                   
REMARK 500  9 ILE B 210       85.38     61.13                                   
REMARK 500 10 LYS B 208     -159.54   -169.51                                   
REMARK 500 10 ILE B 210       98.43    -60.04                                   
REMARK 500 11 LYS A  78       87.62     64.79                                   
REMARK 500 11 GLN A  82      -86.99   -130.77                                   
REMARK 500 11 LYS B 208      178.78    179.52                                   
REMARK 500 11 THR B 209       65.88     39.91                                   
REMARK 500 11 GLN B 211      -54.43   -128.13                                   
REMARK 500 12 ARG A  79      112.12     67.36                                   
REMARK 500 12 LYS A  80       67.21   -115.55                                   
REMARK 500 12 PRO A  81       96.22    -55.03                                   
REMARK 500 12 LYS B 208     -158.38   -172.31                                   
REMARK 500 12 THR B 209      160.93     64.04                                   
REMARK 500 13 ARG A  76       30.26    -91.37                                   
REMARK 500 13 ARG A  79       87.05     42.48                                   
REMARK 500 13 LYS B 208     -165.75   -173.03                                   
REMARK 500 13 THR B 209      -10.50     65.07                                   
REMARK 500 14 LYS A  77      103.54   -162.65                                   
REMARK 500 14 LYS A  80       76.39   -150.42                                   
REMARK 500 14 LYS B 208     -166.27   -167.25                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      67 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 26041   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: 2ND0   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2ND1   RELATED DB: PDB                                   
DBREF  2NCZ A    1    83  UNP    O60885   BRD4_HUMAN     601    683             
DBREF  2NCZ B  201   212  UNP    Q9BZ95   NSD3_HUMAN     152    163             
SEQRES   1 A   83  SER GLU GLU GLU ASP LYS CYS LYS PRO MET SER TYR GLU          
SEQRES   2 A   83  GLU LYS ARG GLN LEU SER LEU ASP ILE ASN LYS LEU PRO          
SEQRES   3 A   83  GLY GLU LYS LEU GLY ARG VAL VAL HIS ILE ILE GLN SER          
SEQRES   4 A   83  ARG GLU PRO SER LEU LYS ASN SER ASN PRO ASP GLU ILE          
SEQRES   5 A   83  GLU ILE ASP PHE GLU THR LEU LYS PRO SER THR LEU ARG          
SEQRES   6 A   83  GLU LEU GLU ARG TYR VAL THR SER CYS LEU ARG LYS LYS          
SEQRES   7 A   83  ARG LYS PRO GLN ALA                                          
SEQRES   1 B   12  GLU ILE LYS LEU LYS ILE THR LYS THR ILE GLN ASN              
HELIX    1   1 SER A    1  LYS A    6  1                                   6    
HELIX    2   2 SER A   11  ASN A   23  1                                  13    
HELIX    3   3 PRO A   26  GLU A   41  1                                  16    
HELIX    4   4 PRO A   42  LYS A   45  5                                   4    
HELIX    5   5 LYS A   60  ARG A   76  1                                  17    
SHEET    1   A 2 GLU A  51  ASP A  55  0                                        
SHEET    2   A 2 LYS B 203  THR B 207 -1  O  LEU B 204   N  ILE A  54           
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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