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Database: PDB
Entry: 6CEF
LinkDB: 6CEF
Original site: 6CEF 
HEADER    HYDROLASE                               11-FEB-18   6CEF              
TITLE     CRYSTAL STRUCTURE OF FRAGMENT 3-(1,3-BENZOTHIAZOL-2-YL)PROPANOIC ACID 
TITLE    2 BOUND IN THE UBIQUITIN BINDING POCKET OF THE HDAC6 ZINC-FINGER DOMAIN
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HISTONE DEACETYLASE 6;                                     
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: HD6;                                                        
COMPND   5 EC: 3.5.1.98;                                                        
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: HDAC6, KIAA0901, JM21;                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) CODON PLUS;                     
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET28-LIC                                 
KEYWDS    HISTONE DEACETYLASE, HDAC, HDAC6, UBIQUITIN, STRUCTURAL GENOMICS      
KEYWDS   2 CONSORTIUM, SGC, HYDROLASE                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.J.HARDING,L.HALABELIAN,R.FERREIRA DE FREITAS,M.RAVICHANDRAN,        
AUTHOR   2 V.SANTHAKUMAR,M.SCHAPIRA,C.BOUNTRA,A.M.EDWARDS,C.M.ARROWSMITH,       
AUTHOR   3 STRUCTURAL GENOMICS CONSORTIUM (SGC)                                 
REVDAT   3   30-MAY-18 6CEF    1       JRNL                                     
REVDAT   2   16-MAY-18 6CEF    1       JRNL                                     
REVDAT   1   28-FEB-18 6CEF    0                                                
JRNL        AUTH   R.FERREIRA DE FREITAS,R.J.HARDING,I.FRANZONI,M.RAVICHANDRAN, 
JRNL        AUTH 2 M.K.MANN,H.OUYANG,M.LAUTENS,V.SANTHAKUMAR,C.H.ARROWSMITH,    
JRNL        AUTH 3 M.SCHAPIRA                                                   
JRNL        TITL   IDENTIFICATION AND STRUCTURE-ACTIVITY RELATIONSHIP OF HDAC6  
JRNL        TITL 2 ZINC-FINGER UBIQUITIN BINDING DOMAIN INHIBITORS.             
JRNL        REF    J. MED. CHEM.                 V.  61  4517 2018              
JRNL        REFN                   ISSN 1520-4804                               
JRNL        PMID   29741882                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.8B00258                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0189                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.73                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 8903                           
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) : 0.152                           
REMARK   3   R VALUE            (WORKING SET) : 0.150                           
REMARK   3   FREE R VALUE                     : 0.181                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 447                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.80                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.85                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 631                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 90.75                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1490                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 26                           
REMARK   3   BIN FREE R VALUE                    : 0.2310                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 779                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 20                                      
REMARK   3   SOLVENT ATOMS            : 90                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 12.61                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.61000                                             
REMARK   3    B22 (A**2) : 2.16000                                              
REMARK   3    B33 (A**2) : -0.55000                                             
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.115         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.107         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.062         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.929         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.959                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.947                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):   850 ; 0.020 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):   698 ; 0.003 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1169 ; 1.840 ; 1.914       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  1620 ; 1.238 ; 3.010       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   103 ; 6.393 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    39 ;36.094 ;24.615       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   111 ;10.578 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     1 ;17.674 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   119 ; 0.132 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1017 ; 0.011 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   172 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS U VALUES : REFINED INDIVIDUALLY                           
REMARK   4                                                                      
REMARK   4 6CEF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-FEB-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000232617.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-DEC-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU FR-E SUPERBRIGHT            
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54178                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU SATURN A200                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XIA2                               
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.6.2                      
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9350                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 34.710                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.5                               
REMARK 200  DATA REDUNDANCY                : 7.200                              
REMARK 200  R MERGE                    (I) : 0.04200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 38.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.84                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 91.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.14300                            
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: PDBID 5KH3                                           
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.07                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.09                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2 M NA-FORMATE, 0.2 M NA-ACETATE         
REMARK 280  PH4.6, 5 % ETHYLENE GLYCOL, VAPOR DIFFUSION, SITTING DROP,          
REMARK 280  TEMPERATURE 291K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
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 -1.000000  0.000000  0.000000       20.35000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       28.01500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       22.10500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       28.01500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       20.35000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       22.10500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 5690 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
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. (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  1107                                                      
REMARK 465     SER A  1108                                                      
REMARK 465     GLU A  1209                                                      
REMARK 465     ASP A  1210                                                      
REMARK 465     MET A  1211                                                      
REMARK 465     PRO A  1212                                                      
REMARK 465     HIS A  1213                                                      
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     ILE A1122    CD1                                                 
REMARK 470     ILE A1177    CD1                                                 
REMARK 470     ILE A1201    CD1                                                 
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    ASP A1135      -71.63    -92.59                                   
REMARK 500    ILE A1157     -101.03    -95.49                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A1303  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A1113   SG                                                     
REMARK 620 2 HIS A1115   ND1 109.8                                              
REMARK 620 3 CYS A1183   SG  115.7  98.0                                        
REMARK 620 4 CYS A1186   SG  112.8 105.5 113.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A1302  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A1133   SG                                                     
REMARK 620 2 CYS A1136   SG  109.3                                              
REMARK 620 3 CYS A1153   SG  112.7 115.4                                        
REMARK 620 4 HIS A1160   ND1 106.4 109.2 103.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A1301  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A1145   SG                                                     
REMARK 620 2 CYS A1148   SG  116.0                                              
REMARK 620 3 HIS A1164   NE2 111.7  99.4                                        
REMARK 620 4 HIS A1170   ND1 107.1 110.7 111.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 1301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 1302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 1303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EYJ A 1307                
DBREF  6CEF A 1109  1213  UNP    Q9UBN7   HDAC6_HUMAN   1109   1213             
SEQADV 6CEF GLY A 1107  UNP  Q9UBN7              EXPRESSION TAG                 
SEQADV 6CEF SER A 1108  UNP  Q9UBN7              EXPRESSION TAG                 
SEQRES   1 A  107  GLY SER PRO LEU PRO TRP CYS PRO HIS LEU VAL ALA VAL          
SEQRES   2 A  107  CYS PRO ILE PRO ALA ALA GLY LEU ASP VAL THR GLN PRO          
SEQRES   3 A  107  CYS GLY ASP CYS GLY THR ILE GLN GLU ASN TRP VAL CYS          
SEQRES   4 A  107  LEU SER CYS TYR GLN VAL TYR CYS GLY ARG TYR ILE ASN          
SEQRES   5 A  107  GLY HIS MET LEU GLN HIS HIS GLY ASN SER GLY HIS PRO          
SEQRES   6 A  107  LEU VAL LEU SER TYR ILE ASP LEU SER ALA TRP CYS TYR          
SEQRES   7 A  107  TYR CYS GLN ALA TYR VAL HIS HIS GLN ALA LEU LEU ASP          
SEQRES   8 A  107  VAL LYS ASN ILE ALA HIS GLN ASN LYS PHE GLY GLU ASP          
SEQRES   9 A  107  MET PRO HIS                                                  
HET     ZN  A1301       1                                                       
HET     ZN  A1302       1                                                       
HET     ZN  A1303       1                                                       
HET    UNX  A1304       1                                                       
HET    UNX  A1305       1                                                       
HET    UNX  A1306       1                                                       
HET    EYJ  A1307      14                                                       
HETNAM      ZN ZINC ION                                                         
HETNAM     UNX UNKNOWN ATOM OR ION                                              
HETNAM     EYJ 3-(1,3-BENZOTHIAZOL-2-YL)PROPANOIC ACID                          
FORMUL   2   ZN    3(ZN 2+)                                                     
FORMUL   5  UNX    3(X)                                                         
FORMUL   8  EYJ    C10 H9 N O2 S                                                
FORMUL   9  HOH   *90(H2 O)                                                     
HELIX    1 AA1 HIS A 1115  VAL A 1119  5                                   5    
HELIX    2 AA2 GLY A 1159  GLY A 1169  1                                  11    
HELIX    3 AA3 HIS A 1192  ALA A 1194  5                                   3    
HELIX    4 AA4 LEU A 1195  GLY A 1208  1                                  14    
SHEET    1 AA1 5 VAL A1151  CYS A1153  0                                        
SHEET    2 AA1 5 ASN A1142  CYS A1145 -1  N  TRP A1143   O  TYR A1152           
SHEET    3 AA1 5 LEU A1172  SER A1175 -1  O  LEU A1174   N  VAL A1144           
SHEET    4 AA1 5 ALA A1181  CYS A1183 -1  O  TRP A1182   N  VAL A1173           
SHEET    5 AA1 5 ALA A1188  TYR A1189 -1  O  ALA A1188   N  CYS A1183           
LINK         SG  CYS A1113                ZN    ZN A1303     1555   1555  2.31  
LINK         ND1 HIS A1115                ZN    ZN A1303     1555   1555  2.15  
LINK         SG  CYS A1133                ZN    ZN A1302     1555   1555  2.37  
LINK         SG  CYS A1136                ZN    ZN A1302     1555   1555  2.32  
LINK         SG  CYS A1145                ZN    ZN A1301     1555   1555  2.30  
LINK         SG  CYS A1148                ZN    ZN A1301     1555   1555  2.32  
LINK         SG  CYS A1153                ZN    ZN A1302     1555   1555  2.32  
LINK         ND1 HIS A1160                ZN    ZN A1302     1555   1555  2.09  
LINK         NE2 HIS A1164                ZN    ZN A1301     1555   1555  2.05  
LINK         ND1 HIS A1170                ZN    ZN A1301     1555   1555  2.11  
LINK         SG  CYS A1183                ZN    ZN A1303     1555   1555  2.31  
LINK         SG  CYS A1186                ZN    ZN A1303     1555   1555  2.34  
SITE     1 AC1  4 CYS A1145  CYS A1148  HIS A1164  HIS A1170                    
SITE     1 AC2  4 CYS A1133  CYS A1136  CYS A1153  HIS A1160                    
SITE     1 AC3  4 CYS A1113  HIS A1115  CYS A1183  CYS A1186                    
SITE     1 AC4  7 TRP A1143  GLY A1154  ARG A1155  TRP A1182                    
SITE     2 AC4  7 TYR A1184  TYR A1189  HOH A1413                               
CRYST1   40.700   44.210   56.030  90.00  90.00  90.00 P 21 21 21    4          
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      0.024570  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.022619  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017848        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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