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Entry: 1UKI
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HEADER    TRANSFERASE                             23-AUG-03   1UKI              
TITLE     STRUCTURAL BASIS FOR THE SELECTIVE INHIBITION OF JNK1 BY              
TITLE    2 THE SCAFFOLDING PROTEIN JIP1 AND SP600125                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 8 ISOFORM 4;              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 1-369;                                            
COMPND   5 SYNONYM: JNK1;                                                       
COMPND   6 EC: 2.7.1.37;                                                        
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: 11-MER PEPTIDE FROM C-JUN-AMINO-TERMINAL KINASE            
COMPND  10 INTERACTING PROTEIN 1;                                               
COMPND  11 CHAIN: B;                                                            
COMPND  12 SYNONYM: JIP1;                                                       
COMPND  13 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET21B;                                   
SOURCE   9 MOL_ID: 2;                                                           
SOURCE  10 SYNTHETIC: YES;                                                      
SOURCE  11 OTHER_DETAILS: THIS SEQUENCE OCCURS PEPTIDE SYNTHESIS                
KEYWDS    TRANSFERASE, PHOSPHORYLATION                                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.-S.HEO,Y.K.KIM,B.-J.SUNG,H.S.LEE,J.I.LEE,C.I.SEO,S.-                
AUTHOR   2 Y.PARK,J.H.KIM,Y.-L.HYUN,Y.H.JEON,S.RO,T.G.LEE,J.M.CHO,              
AUTHOR   3 K.Y.HWANG,C.-H.YANG                                                  
REVDAT   3   24-FEB-09 1UKI    1       VERSN                                    
REVDAT   2   26-APR-05 1UKI    1       SEQADV SEQRES                            
REVDAT   1   30-AUG-04 1UKI    0                                                
JRNL        AUTH   Y.-S.HEO,S.K.KIM,C.I.SEO,Y.K.KIM,B.-J.SUNG,H.S.LEE,          
JRNL        AUTH 2 J.I.LEE,S.-Y.PARK,J.H.KIM,K.Y.HWANG,Y.-L.HYUN,               
JRNL        AUTH 3 Y.H.JEON,S.RO,J.M.CHO,T.G.LEE,C.-H.YANG                      
JRNL        TITL   STRUCTURAL BASIS FOR THE SELECTIVE INHIBITION OF             
JRNL        TITL 2 JNK1 BY THE SCAFFOLDING PROTEIN JIP1 AND SP600125            
JRNL        REF    EMBO J.                       V.  23  2185 2004              
JRNL        REFN                   ISSN 0261-4189                               
JRNL        PMID   15141161                                                     
JRNL        DOI    10.1038/SJ.EMBOJ.7600212                                     
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.96                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 213069.140                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : 10497                          
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 SET) : 0.216                           
REMARK   3   FREE R VALUE                     : 0.241                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.300                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 552                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.009                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.70                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.87                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 73.50                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1330                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3490                       
REMARK   3   BIN FREE R VALUE                    : 0.3780                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.10                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 72                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.045                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2732                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 17                                      
REMARK   3   SOLVENT ATOMS            : 15                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 41.60                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 48.70                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 5.72000                                              
REMARK   3    B22 (A**2) : 4.93000                                              
REMARK   3    B33 (A**2) : -10.65000                                            
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) : 0.38                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.75                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.39                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.68                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.009                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.30                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.20                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.84                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : OVERALL                                   
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.27                                                 
REMARK   3   BSOL        : 38.16                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : CWATER_REP.PARAM                               
REMARK   3  PARAMETER FILE  3  : SP6.PARAM                                      
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : SP6.TOP                                        
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1UKI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 27-AUG-03.                  
REMARK 100 THE RCSB ID CODE IS RCSB005928.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-APR-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PAL/PLS                            
REMARK 200  BEAMLINE                       : 6B                                 
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.12714                            
REMARK 200  MONOCHROMATOR                  : SI 111 CHANNEL                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MACSCIENCE                         
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10605                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 90.4                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.80                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 76.1                               
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: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.76                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.62                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG3000, 0.1M SODIUM CITRATE,        
REMARK 280  PH 5.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K             
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       30.84850            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       41.43000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       39.73000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       41.43000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       30.84850            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       39.73000            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1640 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 15940 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -10.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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     MET A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     ARG A     3                                                      
REMARK 465     SER A     4                                                      
REMARK 465     LYS A     5                                                      
REMARK 465     ARG A     6                                                      
REMARK 465     ASP A     7                                                      
REMARK 465     ASN A     8                                                      
REMARK 465     THR A   175                                                      
REMARK 465     ALA A   176                                                      
REMARK 465     GLY A   177                                                      
REMARK 465     THR A   178                                                      
REMARK 465     SER A   179                                                      
REMARK 465     PHE A   180                                                      
REMARK 465     MET A   181                                                      
REMARK 465     MET A   182                                                      
REMARK 465     THR A   183                                                      
REMARK 465     PRO A   184                                                      
REMARK 465     TYR A   185                                                      
REMARK 465     VAL A   186                                                      
REMARK 465     VAL A   187                                                      
REMARK 465     ALA A   282                                                      
REMARK 465     ASP A   283                                                      
REMARK 465     SER A   284                                                      
REMARK 465     GLU A   285                                                      
REMARK 465     HIS A   286                                                      
REMARK 465     PRO A   338                                                      
REMARK 465     ASP A   339                                                      
REMARK 465     LYS A   340                                                      
REMARK 465     GLN A   341                                                      
REMARK 465     LEU A   342                                                      
REMARK 465     ASP A   343                                                      
REMARK 465     GLU A   344                                                      
REMARK 465     ARG A   345                                                      
REMARK 465     GLU A   346                                                      
REMARK 465     HIS A   364                                                      
REMARK 465     HIS A   365                                                      
REMARK 465     HIS A   366                                                      
REMARK 465     HIS A   367                                                      
REMARK 465     HIS A   368                                                      
REMARK 465     HIS A   369                                                      
REMARK 465     ARG B   153                                                      
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    ASN A  28       27.86     49.78                                   
REMARK 500    ALA A  43     -157.78   -110.07                                   
REMARK 500    LEU A  48      -21.16   -166.98                                   
REMARK 500    ARG A  59       75.91     36.70                                   
REMARK 500    GLN A  62       -5.30    168.02                                   
REMARK 500    ASN A  63      135.54   -179.20                                   
REMARK 500    THR A  65      -78.24    -60.05                                   
REMARK 500    ILE A  86      104.14    -47.83                                   
REMARK 500    ASN A  90      127.56    179.90                                   
REMARK 500    GLU A  99      -78.02    -57.08                                   
REMARK 500    GLN A 102       21.55   -168.20                                   
REMARK 500    ALA A 113      156.16    173.12                                   
REMARK 500    VAL A 118      -33.97    -36.87                                   
REMARK 500    MET A 121      168.31    -40.31                                   
REMARK 500    MET A 128      -70.96    -70.59                                   
REMARK 500    SER A 144       -2.62    -59.24                                   
REMARK 500    ARG A 150      -46.30     78.15                                   
REMARK 500    ASP A 151       54.01    -96.40                                   
REMARK 500    ASP A 169     -161.07   -116.68                                   
REMARK 500    ALA A 173      137.33     60.81                                   
REMARK 500    ARG A 189      -17.08    155.56                                   
REMARK 500    ASN A 205       12.07    -63.45                                   
REMARK 500    VAL A 223      119.28    -29.61                                   
REMARK 500    PRO A 226     -113.70    -67.74                                   
REMARK 500    PRO A 246      -43.33    -20.81                                   
REMARK 500    PRO A 264      170.41    -50.94                                   
REMARK 500    TYR A 266       77.49   -110.78                                   
REMARK 500    ALA A 267       11.64    -68.07                                   
REMARK 500    SER A 299        4.63    -62.45                                   
REMARK 500    LEU A 302       73.54   -103.22                                   
REMARK 500    ASP A 305       98.43    -68.46                                   
REMARK 500    TYR A 325      153.51    -39.54                                   
REMARK 500    ASP A 326      109.21   -172.62                                   
REMARK 500    GLU A 329      -67.67    -91.90                                   
REMARK 500    ALA A 330      -75.26    -48.15                                   
REMARK 500    PRO A 335      -80.70    -55.98                                   
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 537 A 0                   
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1UKH   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN WITH 10-MER PEPTIDE                                 
DBREF  1UKI A    1   363  UNP    P45983   MK08_HUMAN       1    363             
DBREF  1UKI B  153   163  UNP    Q9WVI9   JIP1_MOUSE     153    163             
SEQADV 1UKI HIS A  364  UNP  P45983              EXPRESSION TAG                 
SEQADV 1UKI HIS A  365  UNP  P45983              EXPRESSION TAG                 
SEQADV 1UKI HIS A  366  UNP  P45983              EXPRESSION TAG                 
SEQADV 1UKI HIS A  367  UNP  P45983              EXPRESSION TAG                 
SEQADV 1UKI HIS A  368  UNP  P45983              EXPRESSION TAG                 
SEQADV 1UKI HIS A  369  UNP  P45983              EXPRESSION TAG                 
SEQRES   1 A  369  MET SER ARG SER LYS ARG ASP ASN ASN PHE TYR SER VAL          
SEQRES   2 A  369  GLU ILE GLY ASP SER THR PHE THR VAL LEU LYS ARG TYR          
SEQRES   3 A  369  GLN ASN LEU LYS PRO ILE GLY SER GLY ALA GLN GLY ILE          
SEQRES   4 A  369  VAL CYS ALA ALA TYR ASP ALA ILE LEU GLU ARG ASN VAL          
SEQRES   5 A  369  ALA ILE LYS LYS LEU SER ARG PRO PHE GLN ASN GLN THR          
SEQRES   6 A  369  HIS ALA LYS ARG ALA TYR ARG GLU LEU VAL LEU MET LYS          
SEQRES   7 A  369  CYS VAL ASN HIS LYS ASN ILE ILE GLY LEU LEU ASN VAL          
SEQRES   8 A  369  PHE THR PRO GLN LYS SER LEU GLU GLU PHE GLN ASP VAL          
SEQRES   9 A  369  TYR ILE VAL MET GLU LEU MET ASP ALA ASN LEU CYS GLN          
SEQRES  10 A  369  VAL ILE GLN MET GLU LEU ASP HIS GLU ARG MET SER TYR          
SEQRES  11 A  369  LEU LEU TYR GLN MET LEU CYS GLY ILE LYS HIS LEU HIS          
SEQRES  12 A  369  SER ALA GLY ILE ILE HIS ARG ASP LEU LYS PRO SER ASN          
SEQRES  13 A  369  ILE VAL VAL LYS SER ASP CYS THR LEU LYS ILE LEU ASP          
SEQRES  14 A  369  PHE GLY LEU ALA ARG THR ALA GLY THR SER PHE MET MET          
SEQRES  15 A  369  THR PRO TYR VAL VAL THR ARG TYR TYR ARG ALA PRO GLU          
SEQRES  16 A  369  VAL ILE LEU GLY MET GLY TYR LYS GLU ASN VAL ASP ILE          
SEQRES  17 A  369  TRP SER VAL GLY CYS ILE MET GLY GLU MET ILE LYS GLY          
SEQRES  18 A  369  GLY VAL LEU PHE PRO GLY THR ASP HIS ILE ASP GLN TRP          
SEQRES  19 A  369  ASN LYS VAL ILE GLU GLN LEU GLY THR PRO CYS PRO GLU          
SEQRES  20 A  369  PHE MET LYS LYS LEU GLN PRO THR VAL ARG THR TYR VAL          
SEQRES  21 A  369  GLU ASN ARG PRO LYS TYR ALA GLY TYR SER PHE GLU LYS          
SEQRES  22 A  369  LEU PHE PRO ASP VAL LEU PHE PRO ALA ASP SER GLU HIS          
SEQRES  23 A  369  ASN LYS LEU LYS ALA SER GLN ALA ARG ASP LEU LEU SER          
SEQRES  24 A  369  LYS MET LEU VAL ILE ASP ALA SER LYS ARG ILE SER VAL          
SEQRES  25 A  369  ASP GLU ALA LEU GLN HIS PRO TYR ILE ASN VAL TRP TYR          
SEQRES  26 A  369  ASP PRO SER GLU ALA GLU ALA PRO PRO PRO LYS ILE PRO          
SEQRES  27 A  369  ASP LYS GLN LEU ASP GLU ARG GLU HIS THR ILE GLU GLU          
SEQRES  28 A  369  TRP LYS GLU LEU ILE TYR LYS GLU VAL MET ASP LEU HIS          
SEQRES  29 A  369  HIS HIS HIS HIS HIS                                          
SEQRES   1 B   11  ARG PRO LYS ARG PRO THR THR LEU ASN LEU PHE                  
HET    537  A   0      17                                                       
HETNAM     537 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE                           
FORMUL   3  537    C14 H8 N2 O                                                  
FORMUL   4  HOH   *15(H2 O)                                                     
HELIX    1   1 ASN A   63  VAL A   80  1                                  18    
HELIX    2   2 ASP A  124  SER A  144  1                                  21    
HELIX    3   3 LYS A  153  ASN A  156  5                                   4    
HELIX    4   4 ALA A  193  LEU A  198  1                                   6    
HELIX    5   5 LYS A  203  ASN A  205  5                                   3    
HELIX    6   6 VAL A  206  LYS A  220  1                                  15    
HELIX    7   7 ASP A  229  LEU A  241  1                                  13    
HELIX    8   8 CYS A  245  LEU A  252  1                                   8    
HELIX    9   9 GLN A  253  ASN A  262  1                                  10    
HELIX   10  10 SER A  270  PHE A  275  1                                   6    
HELIX   11  11 PRO A  276  PHE A  280  5                                   5    
HELIX   12  12 LEU A  289  LEU A  302  1                                  14    
HELIX   13  13 ASP A  305  ARG A  309  5                                   5    
HELIX   14  14 SER A  311  HIS A  318  1                                   8    
HELIX   15  15 ILE A  321  TYR A  325  5                                   5    
HELIX   16  16 THR A  348  ASP A  362  1                                  15    
SHEET    1   A 2 PHE A  10  ILE A  15  0                                        
SHEET    2   A 2 SER A  18  LEU A  23 -1  O  PHE A  20   N  VAL A  13           
SHEET    1   B 5 TYR A  26  PRO A  31  0                                        
SHEET    2   B 5 ILE A  39  ASP A  45 -1  O  ALA A  42   N  LYS A  30           
SHEET    3   B 5 VAL A  52  SER A  58 -1  O  ILE A  54   N  CYS A  41           
SHEET    4   B 5 ASP A 103  GLU A 109 -1  O  VAL A 104   N  LEU A  57           
SHEET    5   B 5 LEU A  88  PHE A  92 -1  N  ASN A  90   O  VAL A 107           
SHEET    1   C 2 ALA A 113  ASN A 114  0                                        
SHEET    2   C 2 VAL A 158  VAL A 159 -1  O  VAL A 159   N  ALA A 113           
SITE     1 AC1  7 ALA A  53  MET A 108  GLU A 109  LEU A 110                    
SITE     2 AC1  7 MET A 111  ALA A 113  LEU A 168                               
CRYST1   61.697   79.460   82.860  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      0.016208  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012585  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012069        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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