GenomeNet

Database: PDB
Entry: 2OJJ
LinkDB: 2OJJ
Original site: 2OJJ 
HEADER    TRANSFERASE                             12-JAN-07   2OJJ              
TITLE     CRYSTAL STRUCTURE OF ERK2 IN COMPLEX WITH (S)-N-(1-(3-CHLORO-4-       
TITLE    2 FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-
TITLE    3 1H-PYRROLE-2-CARBOXAMIDE                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 1;                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: EXTRACELLULAR SIGNAL-REGULATED KINASE 2, ERK-2, MITOGEN-    
COMPND   5 ACTIVATED PROTEIN KINASE 2, MAP KINASE 2, MAPK 2, P42-MAPK, ERT1;    
COMPND   6 EC: 2.7.11.24;                                                       
COMPND   7 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: MAPK1, ERK2, PRKM1;                                            
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PT7BLUE                                   
KEYWDS    KINASE INHIBITOR, TRANSFERASE                                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    X.XIE,M.D.JACOBS                                                      
REVDAT   4   18-OCT-17 2OJJ    1       REMARK                                   
REVDAT   3   24-FEB-09 2OJJ    1       VERSN                                    
REVDAT   2   27-MAR-07 2OJJ    1       JRNL                                     
REVDAT   1   06-FEB-07 2OJJ    0                                                
JRNL        AUTH   A.M.ARONOV,C.BAKER,G.W.BEMIS,J.CAO,G.CHEN,P.J.FORD,          
JRNL        AUTH 2 U.A.GERMANN,J.GREEN,M.R.HALE,M.JACOBS,J.W.JANETKA,F.MALTAIS, 
JRNL        AUTH 3 G.MARTINEZ-BOTELLA,M.N.NAMCHUK,J.STRAUB,Q.TANG,X.XIE         
JRNL        TITL   FLIPPED OUT: STRUCTURE-GUIDED DESIGN OF SELECTIVE            
JRNL        TITL 2 PYRAZOLYLPYRROLE ERK INHIBITORS.                             
JRNL        REF    J.MED.CHEM.                   V.  50  1280 2007              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   17300186                                                     
JRNL        DOI    10.1021/JM061381F                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
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  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.96                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 306843.688                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 91.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 13512                          
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) : 0.215                           
REMARK   3   R VALUE            (WORKING SET) : 0.212                           
REMARK   3   FREE R VALUE                     : 0.268                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 686                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.010                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.2310               
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.2290               
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.276                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 5.000                
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 698                  
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : NULL                 
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 13826                
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) : 2.40                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.55                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 76.70                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1788                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3090                       
REMARK   3   BIN FREE R VALUE                    : 0.3620                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.20                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 98                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.037                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2815                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 36                                      
REMARK   3   SOLVENT ATOMS            : 59                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 41.90                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -9.01000                                             
REMARK   3    B22 (A**2) : 8.89000                                              
REMARK   3    B33 (A**2) : 0.12000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -5.36000                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.30                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.33                            
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) : 0.40                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.41                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.003                           
REMARK   3   BOND ANGLES            (DEGREES) : 0.900                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 21.40                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.520                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.350 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.260 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.940 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.880 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.36                                                 
REMARK   3   BSOL        : 41.55                                                
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  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : INHIB.PAR                                      
REMARK   3  PARAMETER FILE  4  : PARMXRAY.XPL                                   
REMARK   3  PARAMETER FILE  5  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  6  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3  TOPOLOGY FILE  2   : NULL                                           
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3  TOPOLOGY FILE  6   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2OJJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JAN-07.                  
REMARK 100 THE DEPOSITION ID IS D_1000041214.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-NOV-00                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.2                                
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                             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU                             
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 13923                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 55.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.1                               
REMARK 200  DATA REDUNDANCY                : 4.600                              
REMARK 200  R MERGE                    (I) : 0.06200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.47                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 72.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.23400                            
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: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: CNX                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.74                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.19                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN: 14 MG/ML, 20 MM TRIS, PH 7.0,   
REMARK 280  5 MM DTT, 200 MM NACL. PRECIPITANT: 100 MM HEPES, PH 7.2, 28-30%    
REMARK 280  PEG-MME-2000, 200 MM AMMONIUM SULFATE, 20 MM 2-ME, VAPOR            
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 298K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       34.74400            
REMARK 290   SMTRY3   2  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 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     MET A   -21                                                      
REMARK 465     GLY A   -20                                                      
REMARK 465     SER A   -19                                                      
REMARK 465     SER A   -18                                                      
REMARK 465     HIS A   -17                                                      
REMARK 465     HIS A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     SER A   -11                                                      
REMARK 465     SER A   -10                                                      
REMARK 465     GLY A    -9                                                      
REMARK 465     LEU A    -8                                                      
REMARK 465     VAL A    -7                                                      
REMARK 465     PRO A    -6                                                      
REMARK 465     ARG A    -5                                                      
REMARK 465     GLY A    -4                                                      
REMARK 465     SER A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     MET A    -1                                                      
REMARK 465     ALA A     0                                                      
REMARK 465     ALA A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     ALA A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     GLY A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     PRO A     9                                                      
REMARK 465     GLU A    10                                                      
REMARK 465     MET A    11                                                      
REMARK 465     VAL A    12                                                      
REMARK 465     ARG A   357                                                      
REMARK 465     SER A   358                                                      
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    GLN A  15     -138.85    -65.73                                   
REMARK 500    ASN A  25       82.70     66.31                                   
REMARK 500    LYS A  46       -2.45     64.26                                   
REMARK 500    ARG A 146       -2.41     72.99                                   
REMARK 500    ASP A 147       39.76   -146.13                                   
REMARK 500    ASP A 165       85.66     66.30                                   
REMARK 500    ASP A 173       68.86   -151.00                                   
REMARK 500    LEU A 198      -60.95   -105.42                                   
REMARK 500    ASN A 199       15.64   -159.20                                   
REMARK 500    LEU A 292       45.87    -93.21                                   
REMARK 500    ASP A 316       97.91   -162.71                                   
REMARK 500    PHE A 329      150.08    -42.96                                   
REMARK 500    ASP A 330      157.70    -43.02                                   
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 SO4 A 359                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 82A A 360                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2OJG   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2OJI   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2OK1   RELATED DB: PDB                                   
DBREF  2OJJ A    0   358  UNP    P28482   MK01_HUMAN       1    359             
SEQADV 2OJJ MET A  -21  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ GLY A  -20  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ SER A  -19  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ SER A  -18  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ HIS A  -17  UNP  P28482              EXPRESSION TAG                 
SEQADV 2OJJ HIS A  -16  UNP  P28482              EXPRESSION TAG                 
SEQADV 2OJJ HIS A  -15  UNP  P28482              EXPRESSION TAG                 
SEQADV 2OJJ HIS A  -14  UNP  P28482              EXPRESSION TAG                 
SEQADV 2OJJ HIS A  -13  UNP  P28482              EXPRESSION TAG                 
SEQADV 2OJJ HIS A  -12  UNP  P28482              EXPRESSION TAG                 
SEQADV 2OJJ SER A  -11  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ SER A  -10  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ GLY A   -9  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ LEU A   -8  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ VAL A   -7  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ PRO A   -6  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ ARG A   -5  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ GLY A   -4  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ SER A   -3  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ HIS A   -2  UNP  P28482              CLONING ARTIFACT               
SEQADV 2OJJ MET A   -1  UNP  P28482              CLONING ARTIFACT               
SEQRES   1 A  380  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  380  LEU VAL PRO ARG GLY SER HIS MET ALA ALA ALA ALA ALA          
SEQRES   3 A  380  ALA GLY ALA GLY PRO GLU MET VAL ARG GLY GLN VAL PHE          
SEQRES   4 A  380  ASP VAL GLY PRO ARG TYR THR ASN LEU SER TYR ILE GLY          
SEQRES   5 A  380  GLU GLY ALA TYR GLY MET VAL CYS SER ALA TYR ASP ASN          
SEQRES   6 A  380  VAL ASN LYS VAL ARG VAL ALA ILE LYS LYS ILE SER PRO          
SEQRES   7 A  380  PHE GLU HIS GLN THR TYR CYS GLN ARG THR LEU ARG GLU          
SEQRES   8 A  380  ILE LYS ILE LEU LEU ARG PHE ARG HIS GLU ASN ILE ILE          
SEQRES   9 A  380  GLY ILE ASN ASP ILE ILE ARG ALA PRO THR ILE GLU GLN          
SEQRES  10 A  380  MET LYS ASP VAL TYR ILE VAL GLN ASP LEU MET GLU THR          
SEQRES  11 A  380  ASP LEU TYR LYS LEU LEU LYS THR GLN HIS LEU SER ASN          
SEQRES  12 A  380  ASP HIS ILE CYS TYR PHE LEU TYR GLN ILE LEU ARG GLY          
SEQRES  13 A  380  LEU LYS TYR ILE HIS SER ALA ASN VAL LEU HIS ARG ASP          
SEQRES  14 A  380  LEU LYS PRO SER ASN LEU LEU LEU ASN THR THR CYS ASP          
SEQRES  15 A  380  LEU LYS ILE CYS ASP PHE GLY LEU ALA ARG VAL ALA ASP          
SEQRES  16 A  380  PRO ASP HIS ASP HIS THR GLY PHE LEU THR GLU TYR VAL          
SEQRES  17 A  380  ALA THR ARG TRP TYR ARG ALA PRO GLU ILE MET LEU ASN          
SEQRES  18 A  380  SER LYS GLY TYR THR LYS SER ILE ASP ILE TRP SER VAL          
SEQRES  19 A  380  GLY CYS ILE LEU ALA GLU MET LEU SER ASN ARG PRO ILE          
SEQRES  20 A  380  PHE PRO GLY LYS HIS TYR LEU ASP GLN LEU ASN HIS ILE          
SEQRES  21 A  380  LEU GLY ILE LEU GLY SER PRO SER GLN GLU ASP LEU ASN          
SEQRES  22 A  380  CYS ILE ILE ASN LEU LYS ALA ARG ASN TYR LEU LEU SER          
SEQRES  23 A  380  LEU PRO HIS LYS ASN LYS VAL PRO TRP ASN ARG LEU PHE          
SEQRES  24 A  380  PRO ASN ALA ASP SER LYS ALA LEU ASP LEU LEU ASP LYS          
SEQRES  25 A  380  MET LEU THR PHE ASN PRO HIS LYS ARG ILE GLU VAL GLU          
SEQRES  26 A  380  GLN ALA LEU ALA HIS PRO TYR LEU GLU GLN TYR TYR ASP          
SEQRES  27 A  380  PRO SER ASP GLU PRO ILE ALA GLU ALA PRO PHE LYS PHE          
SEQRES  28 A  380  ASP MET GLU LEU ASP ASP LEU PRO LYS GLU LYS LEU LYS          
SEQRES  29 A  380  GLU LEU ILE PHE GLU GLU THR ALA ARG PHE GLN PRO GLY          
SEQRES  30 A  380  TYR ARG SER                                                  
HET    SO4  A 359       5                                                       
HET    82A  A 360      31                                                       
HETNAM     SO4 SULFATE ION                                                      
HETNAM     82A (S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-            
HETNAM   2 82A  (4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-              
HETNAM   3 82A  CARBOXAMIDE                                                     
FORMUL   2  SO4    O4 S 2-                                                      
FORMUL   3  82A    C22 H17 CL2 F N4 O2                                          
FORMUL   4  HOH   *59(H2 O)                                                     
HELIX    1   1 HIS A   59  LEU A   74  1                                  16    
HELIX    2   2 LEU A  110  GLN A  117  1                                   8    
HELIX    3   3 SER A  120  ALA A  141  1                                  22    
HELIX    4   4 LYS A  149  SER A  151  5                                   3    
HELIX    5   5 ASP A  173  ASP A  177  5                                   5    
HELIX    6   6 THR A  188  ARG A  192  5                                   5    
HELIX    7   7 ALA A  193  ASN A  199  1                                   7    
HELIX    8   8 LYS A  205  ASN A  222  1                                  18    
HELIX    9   9 HIS A  230  GLY A  243  1                                  14    
HELIX   10  10 SER A  246  CYS A  252  1                                   7    
HELIX   11  11 ASN A  255  SER A  264  1                                  10    
HELIX   12  12 PRO A  272  PHE A  277  1                                   6    
HELIX   13  13 ASP A  281  LEU A  292  1                                  12    
HELIX   14  14 GLU A  301  ALA A  307  1                                   7    
HELIX   15  15 HIS A  308  GLU A  312  5                                   5    
HELIX   16  16 ASP A  316  GLU A  320  5                                   5    
HELIX   17  17 PRO A  337  ALA A  350  1                                  14    
HELIX   18  18 ARG A  351  GLN A  353  5                                   3    
SHEET    1   A 5 TYR A  23  GLU A  31  0                                        
SHEET    2   A 5 GLY A  35  ASP A  42 -1  O  TYR A  41   N  THR A  24           
SHEET    3   A 5 ARG A  48  ILE A  54 -1  O  ILE A  51   N  CYS A  38           
SHEET    4   A 5 VAL A  99  GLN A 103 -1  O  GLN A 103   N  ALA A  50           
SHEET    5   A 5 ASP A  86  ILE A  88 -1  N  ASP A  86   O  VAL A 102           
SHEET    1   B 3 THR A 108  ASP A 109  0                                        
SHEET    2   B 3 LEU A 153  LEU A 155 -1  O  LEU A 155   N  THR A 108           
SHEET    3   B 3 LEU A 161  ILE A 163 -1  O  LYS A 162   N  LEU A 154           
SHEET    1   C 2 VAL A 143  LEU A 144  0                                        
SHEET    2   C 2 ARG A 170  VAL A 171 -1  O  ARG A 170   N  LEU A 144           
SITE     1 AC1  3 ARG A 189  ARG A 192  TYR A 231                               
SITE     1 AC2 17 ILE A  29  GLY A  30  GLU A  31  GLY A  32                    
SITE     2 AC2 17 GLY A  35  VAL A  37  ALA A  50  LYS A  52                    
SITE     3 AC2 17 ILE A  82  GLN A 103  ASP A 104  MET A 106                    
SITE     4 AC2 17 ASP A 109  ASN A 152  LEU A 154  ASP A 165                    
SITE     5 AC2 17 HOH A 369                                                     
CRYST1   48.612   69.488   60.053  90.00 109.86  90.00 P 1 21 1      2          
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      0.020571  0.000000  0.007430        0.00000                         
SCALE2      0.000000  0.014391  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017705        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system