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Database: PDB
Entry: 5UVW
LinkDB: 5UVW
Original site: 5UVW 
HEADER    SIGNALING PROTEIN/INHIBITOR             20-FEB-17   5UVW              
TITLE     BRD4_BROMODOMAIN1-A1376855                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A, B, C;                                                      
COMPND   4 FRAGMENT: RESIDUES 57-165;                                           
COMPND   5 SYNONYM: PROTEIN HUNK1;                                              
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, HUNK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    HELIX BUNDLE BRD4 BROMODOMAIN 1 - INHIBITOR COMPLEX THREE COMPLEXES   
KEYWDS   2 PER ASYMMETRIC UNIT, SIGNALING PROTEIN-INHIBITOR COMPLEX             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.H.PARK                                                              
REVDAT   2   06-MAR-24 5UVW    1       REMARK                                   
REVDAT   1   21-JUN-17 5UVW    0                                                
JRNL        AUTH   C.H.PARK                                                     
JRNL        TITL   BRD4_BROMODOMAIN1-A1376855                                   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.14 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.4                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.14                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 122.49                         
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 43603                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT                     
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3   R VALUE     (WORKING + TEST SET)  : 0.206                          
REMARK   3   R VALUE            (WORKING SET)  : 0.205                          
REMARK   3   FREE R VALUE                      : 0.226                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.030                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 2195                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.14                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.20                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.99                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 3155                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2384                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2997                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2371                   
REMARK   3   BIN FREE R VALUE                        : 0.2628                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.01                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 158                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2744                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 106                                     
REMARK   3   SOLVENT ATOMS            : 294                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 48.89                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 53.24                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 10.00740                                             
REMARK   3    B22 (A**2) : 10.00740                                             
REMARK   3    B33 (A**2) : -20.01470                                            
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.273               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.147               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.134               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.139               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.129               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.922                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.921                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2986   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 4104   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1009   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 86     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 434    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2986   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 357    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 3606   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.07                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.06                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 18.73                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5UVW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-FEB-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000226333.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-OCT-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS 2.11.4                         
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 43728                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.140                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 122.500                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 19.60                              
REMARK 200  R MERGE                    (I) : 0.09500                            
REMARK 200  R SYM                      (I) : 0.09500                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 25.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 74.66                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.85                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN BUFFER : 10 MM HEPES PH 7.5      
REMARK 280  100 MM NACL 5 MM DTT CRYSTALLIZATION : 15 % (V/V) ETHANOL TRIS      
REMARK 280  PH 7.0, VAPOR DIFFUSION, TEMPERATURE 277K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+5/6                                            
REMARK 290       6555   X-Y,X,Z+1/6                                             
REMARK 290       7555   Y,X,-Z+1/3                                              
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z+2/3                                          
REMARK 290      10555   -Y,-X,-Z+5/6                                            
REMARK 290      11555   -X+Y,Y,-Z+1/2                                           
REMARK 290      12555   X,X-Y,-Z+1/6                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       44.20467            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       88.40933            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       66.30700            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000      110.51167            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       22.10233            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       44.20467            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000       88.40933            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000      110.51167            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000       66.30700            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000       22.10233            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3                                                 
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: C                                     
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 S    SO4 C 202  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     LYS B    57                                                      
REMARK 465     ARG B    58                                                      
REMARK 465     GLN B    59                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS B 141    CE   NZ                                             
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    ARG A  58      105.72   -175.49                                   
REMARK 500    ASN C  93       64.22     60.23                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH B 420        DISTANCE =  6.27 ANGSTROMS                       
REMARK 525    HOH B 421        DISTANCE =  6.96 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 8NG A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 8NG B 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 8NG C 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 C 202                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5UVV   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVZ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVX   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVY   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVS   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVU   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UVT   RELATED DB: PDB                                   
DBREF  5UVW A   57   165  UNP    O60885   BRD4_HUMAN      57    165             
DBREF  5UVW B   57   165  UNP    O60885   BRD4_HUMAN      57    165             
DBREF  5UVW C   57   165  UNP    O60885   BRD4_HUMAN      57    165             
SEQRES   1 A  109  LYS ARG GLN THR ASN GLN LEU GLN TYR LEU LEU ARG VAL          
SEQRES   2 A  109  VAL LEU LYS THR LEU TRP LYS HIS GLN PHE ALA TRP PRO          
SEQRES   3 A  109  PHE GLN GLN PRO VAL ASP ALA VAL LYS LEU ASN LEU PRO          
SEQRES   4 A  109  ASP TYR TYR LYS ILE ILE LYS THR PRO MET ASP MET GLY          
SEQRES   5 A  109  THR ILE LYS LYS ARG LEU GLU ASN ASN TYR TYR TRP ASN          
SEQRES   6 A  109  ALA GLN GLU CYS ILE GLN ASP PHE ASN THR MET PHE THR          
SEQRES   7 A  109  ASN CYS TYR ILE TYR ASN LYS PRO GLY ASP ASP ILE VAL          
SEQRES   8 A  109  LEU MET ALA GLU ALA LEU GLU LYS LEU PHE LEU GLN LYS          
SEQRES   9 A  109  ILE ASN GLU LEU PRO                                          
SEQRES   1 B  109  LYS ARG GLN THR ASN GLN LEU GLN TYR LEU LEU ARG VAL          
SEQRES   2 B  109  VAL LEU LYS THR LEU TRP LYS HIS GLN PHE ALA TRP PRO          
SEQRES   3 B  109  PHE GLN GLN PRO VAL ASP ALA VAL LYS LEU ASN LEU PRO          
SEQRES   4 B  109  ASP TYR TYR LYS ILE ILE LYS THR PRO MET ASP MET GLY          
SEQRES   5 B  109  THR ILE LYS LYS ARG LEU GLU ASN ASN TYR TYR TRP ASN          
SEQRES   6 B  109  ALA GLN GLU CYS ILE GLN ASP PHE ASN THR MET PHE THR          
SEQRES   7 B  109  ASN CYS TYR ILE TYR ASN LYS PRO GLY ASP ASP ILE VAL          
SEQRES   8 B  109  LEU MET ALA GLU ALA LEU GLU LYS LEU PHE LEU GLN LYS          
SEQRES   9 B  109  ILE ASN GLU LEU PRO                                          
SEQRES   1 C  109  LYS ARG GLN THR ASN GLN LEU GLN TYR LEU LEU ARG VAL          
SEQRES   2 C  109  VAL LEU LYS THR LEU TRP LYS HIS GLN PHE ALA TRP PRO          
SEQRES   3 C  109  PHE GLN GLN PRO VAL ASP ALA VAL LYS LEU ASN LEU PRO          
SEQRES   4 C  109  ASP TYR TYR LYS ILE ILE LYS THR PRO MET ASP MET GLY          
SEQRES   5 C  109  THR ILE LYS LYS ARG LEU GLU ASN ASN TYR TYR TRP ASN          
SEQRES   6 C  109  ALA GLN GLU CYS ILE GLN ASP PHE ASN THR MET PHE THR          
SEQRES   7 C  109  ASN CYS TYR ILE TYR ASN LYS PRO GLY ASP ASP ILE VAL          
SEQRES   8 C  109  LEU MET ALA GLU ALA LEU GLU LYS LEU PHE LEU GLN LYS          
SEQRES   9 C  109  ILE ASN GLU LEU PRO                                          
HET    8NG  A 201      51                                                       
HET    SO4  A 202       5                                                       
HET    8NG  B 201      51                                                       
HET    8NG  C 201      51                                                       
HET    SO4  C 202       5                                                       
HETNAM     8NG N-[4-(2,4-DIFLUOROPHENOXY)-3-(6-METHYL-7-OXO-6,7-                
HETNAM   2 8NG  DIHYDRO-1H-PYRROLO[2,3-C]PYRIDIN-4-YL)                          
HETNAM   3 8NG  PHENYL]ETHANESULFONAMIDE                                        
HETNAM     SO4 SULFATE ION                                                      
FORMUL   4  8NG    3(C22 H19 F2 N3 O4 S)                                        
FORMUL   5  SO4    2(O4 S 2-)                                                   
FORMUL   9  HOH   *294(H2 O)                                                    
HELIX    1 AA1 THR A   60  VAL A   69  1                                  10    
HELIX    2 AA2 VAL A   69  LYS A   76  1                                   8    
HELIX    3 AA3 ALA A   80  GLN A   84  5                                   5    
HELIX    4 AA4 ASP A   96  ILE A  101  1                                   6    
HELIX    5 AA5 ASP A  106  ASN A  116  1                                  11    
HELIX    6 AA6 ASN A  121  ASN A  140  1                                  20    
HELIX    7 AA7 ASP A  144  GLU A  163  1                                  20    
HELIX    8 AA8 ASN B   61  VAL B   69  1                                   9    
HELIX    9 AA9 VAL B   69  LYS B   76  1                                   8    
HELIX   10 AB1 ALA B   80  GLN B   84  5                                   5    
HELIX   11 AB2 ASP B   96  ILE B  101  1                                   6    
HELIX   12 AB3 ASP B  106  ASN B  116  1                                  11    
HELIX   13 AB4 ASN B  121  ASN B  140  1                                  20    
HELIX   14 AB5 ASP B  144  GLU B  163  1                                  20    
HELIX   15 AB6 ASN C   61  VAL C   69  1                                   9    
HELIX   16 AB7 VAL C   69  HIS C   77  1                                   9    
HELIX   17 AB8 ALA C   80  GLN C   84  5                                   5    
HELIX   18 AB9 ASP C   88  ASN C   93  1                                   6    
HELIX   19 AC1 ASP C   96  ILE C  101  1                                   6    
HELIX   20 AC2 ASP C  106  ASN C  116  1                                  11    
HELIX   21 AC3 ASN C  121  ASN C  140  1                                  20    
HELIX   22 AC4 ASP C  144  GLU C  163  1                                  20    
SITE     1 AC1 15 TRP A  81  PRO A  82  PHE A  83  GLN A  85                    
SITE     2 AC1 15 PRO A  86  VAL A  87  ASP A  88  LYS A  91                    
SITE     3 AC1 15 LEU A  92  ASN A 140  ILE A 146  SO4 A 202                    
SITE     4 AC1 15 HOH A 303  TRP B  81  8NG B 201                               
SITE     1 AC2  6 TRP A  81  LYS A  91  8NG A 201  TRP B  81                    
SITE     2 AC2  6 LYS B  91  8NG B 201                                          
SITE     1 AC3 15 TRP A  81  8NG A 201  SO4 A 202  TRP B  81                    
SITE     2 AC3 15 PRO B  82  GLN B  85  PRO B  86  VAL B  87                    
SITE     3 AC3 15 ASP B  88  LYS B  91  LEU B  92  LEU B  94                    
SITE     4 AC3 15 ASN B 140  ILE B 146  HOH B 302                               
SITE     1 AC4 13 TRP C  81  PRO C  82  PHE C  83  GLN C  85                    
SITE     2 AC4 13 PRO C  86  VAL C  87  ASP C  88  LYS C  91                    
SITE     3 AC4 13 LEU C  92  ASN C 140  ILE C 146  SO4 C 202                    
SITE     4 AC4 13 HOH C 301                                                     
SITE     1 AC5  3 TRP C  81  LYS C  91  8NG C 201                               
CRYST1  141.438  141.438  132.614  90.00  90.00 120.00 P 61 2 2     36          
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      0.007070  0.004082  0.000000        0.00000                         
SCALE2      0.000000  0.008164  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007541        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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