GenomeNet

Database: PDB
Entry: 5U2C
LinkDB: 5U2C
Original site: 5U2C 
HEADER    TRANSCRIPTION REGULATOR/INHIBITOR       30-NOV-16   5U2C              
TITLE     BRD4 SECOND BROMODOMAIN (BD2) IN COMPLEX WITH DUAL PI3 KINASE (PI3K)  
TITLE    2 INHIBITOR SF2558HA                                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: PROTEIN HUNK1;                                              
COMPND   5 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    BROMODOMAIN, TRANSCRIPTION, INHIBITOR, EPIGENETICS, TRANSCRIPTION     
KEYWDS   2 REGULATOR-INHIBITOR COMPLEX                                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    F.H.ANDREWS,T.G.KUTATELADZE                                           
REVDAT   3   06-MAR-24 5U2C    1       REMARK                                   
REVDAT   2   01-MAR-17 5U2C    1       JRNL                                     
REVDAT   1   08-FEB-17 5U2C    0                                                
JRNL        AUTH   F.H.ANDREWS,A.R.SINGH,S.JOSHI,C.A.SMITH,G.A.MORALES,         
JRNL        AUTH 2 J.R.GARLICH,D.L.DURDEN,T.G.KUTATELADZE                       
JRNL        TITL   DUAL-ACTIVITY PI3K-BRD4 INHIBITOR FOR THE ORTHOGONAL         
JRNL        TITL 2 INHIBITION OF MYC TO BLOCK TUMOR GROWTH AND METASTASIS.      
JRNL        REF    PROC. NATL. ACAD. SCI.        V. 114 E1072 2017              
JRNL        REF  2 U.S.A.                                                       
JRNL        REFN                   ESSN 1091-6490                               
JRNL        PMID   28137841                                                     
JRNL        DOI    10.1073/PNAS.1613091114                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    3.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.9_1692                                      
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 3.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 60.37                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 6991                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.279                           
REMARK   3   R VALUE            (WORKING SET) : 0.276                           
REMARK   3   FREE R VALUE                     : 0.296                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.250                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 367                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 17.5275 -  4.7412    0.94     2247   135  0.2585 0.2994        
REMARK   3     2  4.7412 -  3.7756    0.95     2155   113  0.2779 0.2744        
REMARK   3     3  3.7756 -  3.3019    0.95     2150   119  0.3046 0.3175        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : NULL             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 40.150           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.003           1977                                  
REMARK   3   ANGLE     :  0.878           2660                                  
REMARK   3   CHIRALITY :  0.028            264                                  
REMARK   3   PLANARITY :  0.003            341                                  
REMARK   3   DIHEDRAL  : 14.176            762                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ALL                                                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -8.6409  35.0881  -5.6359              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7398 T22:   0.8473                                     
REMARK   3      T33:   0.3123 T12:  -0.0748                                     
REMARK   3      T13:   0.0131 T23:   0.1086                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7746 L22:   3.0289                                     
REMARK   3      L33:   0.4480 L12:  -0.1959                                     
REMARK   3      L13:  -0.8700 L23:   0.3822                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0092 S12:   0.2293 S13:  -0.1543                       
REMARK   3      S21:  -0.2149 S22:   0.0996 S23:   0.3180                       
REMARK   3      S31:   0.1183 S32:  -0.0828 S33:  -0.1425                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5U2C COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-DEC-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000225197.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-OCT-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 4.2.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.08                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : NOIR-1                             
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 6991                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 3.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 60.370                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 10.80                              
REMARK 200  R MERGE                    (I) : 0.07800                            
REMARK 200  R SYM                      (I) : 0.07800                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 28.0000                            
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: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 68.42                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.89                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2.5 M AMMONIUM SULFATE IN 100 MM TRIS    
REMARK 280  (PH 7.5), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
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   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
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       32.88500            
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       65.77000            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       65.77000            
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       32.88500            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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 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: 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: 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 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     GLY A   337                                                      
REMARK 465     GLY A   338                                                      
REMARK 465     ASP A   459                                                      
REMARK 465     GLU A   460                                                      
REMARK 465     GLY B   337                                                      
REMARK 465     GLY B   338                                                      
REMARK 465     GLY B   339                                                      
REMARK 465     ILE B   340                                                      
REMARK 465     LEU B   341                                                      
REMARK 465     PRO B   342                                                      
REMARK 465     ALA B   343                                                      
REMARK 465     PRO B   344                                                      
REMARK 465     GLU B   345                                                      
REMARK 465     LYS B   346                                                      
REMARK 465     SER B   347                                                      
REMARK 465     SER B   348                                                      
REMARK 465     GLU B   460                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
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    SER A   348     N    VAL A   350              2.09            
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    LEU A 341      108.69    -40.18                                   
REMARK 500    GLU A 345      142.92   -176.94                                   
REMARK 500    SER A 347     -170.88    -63.52                                   
REMARK 500    SER A 348      -94.85    -60.53                                   
REMARK 500    LYS A 349      -43.09     47.59                                   
REMARK 500    SER A 358      -70.38    -65.22                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 82Y A 501                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 82Y B 501                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5U28   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5U2F   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5U2E   RELATED DB: PDB                                   
DBREF  5U2C A  342   460  UNP    O60885   BRD4_HUMAN     342    460             
DBREF  5U2C B  342   460  UNP    O60885   BRD4_HUMAN     342    460             
SEQADV 5U2C GLY A  337  UNP  O60885              EXPRESSION TAG                 
SEQADV 5U2C GLY A  338  UNP  O60885              EXPRESSION TAG                 
SEQADV 5U2C GLY A  339  UNP  O60885              EXPRESSION TAG                 
SEQADV 5U2C ILE A  340  UNP  O60885              EXPRESSION TAG                 
SEQADV 5U2C LEU A  341  UNP  O60885              EXPRESSION TAG                 
SEQADV 5U2C GLY B  337  UNP  O60885              EXPRESSION TAG                 
SEQADV 5U2C GLY B  338  UNP  O60885              EXPRESSION TAG                 
SEQADV 5U2C GLY B  339  UNP  O60885              EXPRESSION TAG                 
SEQADV 5U2C ILE B  340  UNP  O60885              EXPRESSION TAG                 
SEQADV 5U2C LEU B  341  UNP  O60885              EXPRESSION TAG                 
SEQRES   1 A  124  GLY GLY GLY ILE LEU PRO ALA PRO GLU LYS SER SER LYS          
SEQRES   2 A  124  VAL SER GLU GLN LEU LYS CYS CYS SER GLY ILE LEU LYS          
SEQRES   3 A  124  GLU MET PHE ALA LYS LYS HIS ALA ALA TYR ALA TRP PRO          
SEQRES   4 A  124  PHE TYR LYS PRO VAL ASP VAL GLU ALA LEU GLY LEU HIS          
SEQRES   5 A  124  ASP TYR CYS ASP ILE ILE LYS HIS PRO MET ASP MET SER          
SEQRES   6 A  124  THR ILE LYS SER LYS LEU GLU ALA ARG GLU TYR ARG ASP          
SEQRES   7 A  124  ALA GLN GLU PHE GLY ALA ASP VAL ARG LEU MET PHE SER          
SEQRES   8 A  124  ASN CYS TYR LYS TYR ASN PRO PRO ASP HIS GLU VAL VAL          
SEQRES   9 A  124  ALA MET ALA ARG LYS LEU GLN ASP VAL PHE GLU MET ARG          
SEQRES  10 A  124  PHE ALA LYS MET PRO ASP GLU                                  
SEQRES   1 B  124  GLY GLY GLY ILE LEU PRO ALA PRO GLU LYS SER SER LYS          
SEQRES   2 B  124  VAL SER GLU GLN LEU LYS CYS CYS SER GLY ILE LEU LYS          
SEQRES   3 B  124  GLU MET PHE ALA LYS LYS HIS ALA ALA TYR ALA TRP PRO          
SEQRES   4 B  124  PHE TYR LYS PRO VAL ASP VAL GLU ALA LEU GLY LEU HIS          
SEQRES   5 B  124  ASP TYR CYS ASP ILE ILE LYS HIS PRO MET ASP MET SER          
SEQRES   6 B  124  THR ILE LYS SER LYS LEU GLU ALA ARG GLU TYR ARG ASP          
SEQRES   7 B  124  ALA GLN GLU PHE GLY ALA ASP VAL ARG LEU MET PHE SER          
SEQRES   8 B  124  ASN CYS TYR LYS TYR ASN PRO PRO ASP HIS GLU VAL VAL          
SEQRES   9 B  124  ALA MET ALA ARG LYS LEU GLN ASP VAL PHE GLU MET ARG          
SEQRES  10 B  124  PHE ALA LYS MET PRO ASP GLU                                  
HET    82Y  A 501      26                                                       
HET    82Y  B 501      26                                                       
HETNAM     82Y N-HYDROXY-4-[5-(MORPHOLIN-4-YL)-7-OXO-7H-THIENO[3,2-             
HETNAM   2 82Y  B]PYRAN-3-YL]BENZAMIDE                                          
FORMUL   3  82Y    2(C18 H16 N2 O5 S)                                           
HELIX    1 AA1 LYS A  349  PHE A  365  1                                  17    
HELIX    2 AA2 ALA A  366  LYS A  368  5                                   3    
HELIX    3 AA3 HIS A  369  TRP A  374  1                                   6    
HELIX    4 AA4 PRO A  375  TYR A  377  5                                   3    
HELIX    5 AA5 ASP A  389  ILE A  394  1                                   6    
HELIX    6 AA6 ASP A  399  ALA A  409  1                                  11    
HELIX    7 AA7 ASP A  414  ASN A  433  1                                  20    
HELIX    8 AA8 HIS A  437  LYS A  456  1                                  20    
HELIX    9 AA9 VAL B  350  PHE B  365  1                                  16    
HELIX   10 AB1 HIS B  369  TRP B  374  1                                   6    
HELIX   11 AB2 PRO B  375  TYR B  377  5                                   3    
HELIX   12 AB3 ASP B  389  ILE B  394  1                                   6    
HELIX   13 AB4 ASP B  399  ALA B  409  1                                  11    
HELIX   14 AB5 ASP B  414  ASN B  433  1                                  20    
HELIX   15 AB6 HIS B  437  LYS B  456  1                                  20    
SITE     1 AC1  7 TRP A 374  PRO A 375  VAL A 380  LEU A 385                    
SITE     2 AC1  7 TYR A 390  ASN A 433  HIS A 437                               
SITE     1 AC2  6 PRO B 375  VAL B 380  LEU B 385  TYR B 390                    
SITE     2 AC2  6 ASN B 433  HIS B 437                                          
CRYST1   88.139   88.139   98.655  90.00  90.00 120.00 P 31 2 1     12          
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      0.011346  0.006550  0.000000        0.00000                         
SCALE2      0.000000  0.013101  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010136        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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