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Database: PDB
Entry: 5HD4
LinkDB: 5HD4
Original site: 5HD4 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       04-JAN-16   5HD4              
TITLE     DISSECTING THERAPEUTIC RESISTANCE TO ERK INHIBITION RAT WILD TYPE     
TITLE    2 SCH772984 IN COMPLEX WITH (3R)-1-(2-OXO-2-{4-[4-(PYRIMIDIN-2-YL)     
TITLE    3 PHENYL]PIPERAZIN-1-YL}ETHYL)-N-[3-(PYRIDIN-4-YL)-2H-INDAZOL-5-       
TITLE    4 YL]PYRROLIDINE-3-CARBOXAMIDE                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 1;                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MAPK 1,ERT1,EXTRACELLULAR SIGNAL-REGULATED KINASE 2,ERK-2,  
COMPND   5 MAP KINASE ISOFORM P42,P42-MAPK,MITOGEN-ACTIVATED PROTEIN KINASE 2,  
COMPND   6 MAPK 2;                                                              
COMPND   7 EC: 2.7.11.24;                                                       
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: RAT;                                                
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 GENE: MAPK1, ERK2, MAPK, PRKM1;                                      
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID                               
KEYWDS    TRANSFERASE, SERINE/THREONINE-PROTEIN KINASE, MAP KINASE,             
KEYWDS   2 TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.JHA,E.J.MORRIS,A.HRUZA,M.S.MANSUETO,G.SCHROEDER,J.ARBANAS,          
AUTHOR   2 D.MCMASTERS,C.R.RESTAINO,R.DAYANANTH,S.BLACK,N.L.ELSEN,A.MANNARINO,  
AUTHOR   3 A.COOPER,S.FAWELL,L.ZAWEL,L.JAYARAMAN,A.A.SAMATAR                    
REVDAT   2   01-JUN-16 5HD4    1       JRNL                                     
REVDAT   1   24-FEB-16 5HD4    0                                                
JRNL        AUTH   S.JHA,E.J.MORRIS,A.HRUZA,M.S.MANSUETO,G.K.SCHROEDER,         
JRNL        AUTH 2 J.ARBANAS,D.MCMASTERS,C.R.RESTAINO,P.DAYANANTH,S.BLACK,      
JRNL        AUTH 3 N.L.ELSEN,A.MANNARINO,A.COOPER,S.FAWELL,L.ZAWEL,L.JAYARAMAN, 
JRNL        AUTH 4 A.A.SAMATAR                                                  
JRNL        TITL   DISSECTING THERAPEUTIC RESISTANCE TO ERK INHIBITION.         
JRNL        REF    MOL.CANCER THER.              V.  15   548 2016              
JRNL        REFN                   ESSN 1538-8514                               
JRNL        PMID   26832798                                                     
JRNL        DOI    10.1158/1535-7163.MCT-15-0172                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.45 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.4                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.45                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 23.07                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 72235                          
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)  : 0.178                          
REMARK   3   R VALUE            (WORKING SET)  : 0.176                          
REMARK   3   FREE R VALUE                      : 0.199                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.000                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 3609                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.45                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.49                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 97.48                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 4841                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2102                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 4598                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2094                   
REMARK   3   BIN FREE R VALUE                        : 0.2246                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.02                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 243                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2835                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 80                                      
REMARK   3   SOLVENT ATOMS            : 276                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 19.20                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.94                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.92660                                             
REMARK   3    B22 (A**2) : 1.21570                                              
REMARK   3    B33 (A**2) : 1.71090                                              
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) : 0.185               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.060               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.061               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.066               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.061               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.957                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.947                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 5856   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 10573  ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1291   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 76     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 884    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 5856   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : 3      ; 0.000  ; HARMONIC            
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 376    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 6639   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.009                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.00                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.72                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 15.50                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   53.0696   19.1187   18.7471           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0428 T22:   -0.0403                                    
REMARK   3     T33:   -0.0467 T12:    0.0086                                    
REMARK   3     T13:   -0.0016 T23:    0.0007                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.9421 L22:    0.5472                                    
REMARK   3     L33:    0.8498 L12:   -0.3003                                    
REMARK   3     L13:   -0.4769 L23:    0.0630                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0462 S12:    0.1663 S13:   -0.0381                     
REMARK   3     S21:   -0.0198 S22:   -0.0503 S23:    0.0553                     
REMARK   3     S31:   -0.0318 S32:   -0.0928 S33:    0.0042                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5HD4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-JAN-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000216841.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-DEC-04                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.4                                
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00001                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO 1.97.7                       
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK 1.97.7                   
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 72235                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.450                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 23.070                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.8                               
REMARK 200  DATA REDUNDANCY                : 4.400                              
REMARK 200  R MERGE                    (I) : 0.04900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.45                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.50                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.52300                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.800                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 1ERK                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.74                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.45                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M MES, PH 6.4, 2.0M AMMONIUM          
REMARK 280  SULFATE, 5% PEG 400, 0.5% DMSO, 1% GLYEROL, 0.0005M OLOMOUCINE,     
REMARK 280  10 DAY SOAK WITH NEW COMPOUND AT 500 MICROMOLAR CONCENTRATION,      
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X+1/2,Y+1/2,-Z                                         
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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000       35.76600            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       45.70300            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       35.76600            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       45.70300            
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: 1270 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 16420 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -27.0 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     ALA A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     ALA A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     ALA A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     TYR A   356                                                      
REMARK 465     ARG A   357                                                      
REMARK 465     SER A   358                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    MET A 291   SD    MET A 291   CE     -0.528                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    LYS A  46       71.98     57.70                                   
REMARK 500    ASP A 147       43.05   -150.24                                   
REMARK 500    ASP A 165       89.95     72.04                                   
REMARK 500    ASP A 173       72.70   -150.83                                   
REMARK 500    ASN A 199       10.64   -161.22                                   
REMARK 500    ILE A 254      -69.18     79.82                                   
REMARK 500    LEU A 292       46.67    -94.87                                   
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 38Z A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 403                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 404                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue PG4 A 405                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue DMS A 406                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue DMS A 407                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5HD7   RELATED DB: PDB                                   
DBREF  5HD4 A    1   358  UNP    P63086   MK01_RAT         1    358             
SEQADV 5HD4 ALA A   -6  UNP  P63086              EXPRESSION TAG                 
SEQADV 5HD4 HIS A   -5  UNP  P63086              EXPRESSION TAG                 
SEQADV 5HD4 HIS A   -4  UNP  P63086              EXPRESSION TAG                 
SEQADV 5HD4 HIS A   -3  UNP  P63086              EXPRESSION TAG                 
SEQADV 5HD4 HIS A   -2  UNP  P63086              EXPRESSION TAG                 
SEQADV 5HD4 HIS A   -1  UNP  P63086              EXPRESSION TAG                 
SEQADV 5HD4 HIS A    0  UNP  P63086              EXPRESSION TAG                 
SEQRES   1 A  365  ALA HIS HIS HIS HIS HIS HIS MET ALA ALA ALA ALA ALA          
SEQRES   2 A  365  ALA GLY PRO GLU MET VAL ARG GLY GLN VAL PHE ASP VAL          
SEQRES   3 A  365  GLY PRO ARG TYR THR ASN LEU SER TYR ILE GLY GLU GLY          
SEQRES   4 A  365  ALA TYR GLY MET VAL CYS SER ALA TYR ASP ASN LEU ASN          
SEQRES   5 A  365  LYS VAL ARG VAL ALA ILE LYS LYS ILE SER PRO PHE GLU          
SEQRES   6 A  365  HIS GLN THR TYR CYS GLN ARG THR LEU ARG GLU ILE LYS          
SEQRES   7 A  365  ILE LEU LEU ARG PHE ARG HIS GLU ASN ILE ILE GLY ILE          
SEQRES   8 A  365  ASN ASP ILE ILE ARG ALA PRO THR ILE GLU GLN MET LYS          
SEQRES   9 A  365  ASP VAL TYR ILE VAL GLN ASP LEU MET GLU THR ASP LEU          
SEQRES  10 A  365  TYR LYS LEU LEU LYS THR GLN HIS LEU SER ASN ASP HIS          
SEQRES  11 A  365  ILE CYS TYR PHE LEU TYR GLN ILE LEU ARG GLY LEU LYS          
SEQRES  12 A  365  TYR ILE HIS SER ALA ASN VAL LEU HIS ARG ASP LEU LYS          
SEQRES  13 A  365  PRO SER ASN LEU LEU LEU ASN THR THR CYS ASP LEU LYS          
SEQRES  14 A  365  ILE CYS ASP PHE GLY LEU ALA ARG VAL ALA ASP PRO ASP          
SEQRES  15 A  365  HIS ASP HIS THR GLY PHE LEU THR GLU TYR VAL ALA THR          
SEQRES  16 A  365  ARG TRP TYR ARG ALA PRO GLU ILE MET LEU ASN SER LYS          
SEQRES  17 A  365  GLY TYR THR LYS SER ILE ASP ILE TRP SER VAL GLY CYS          
SEQRES  18 A  365  ILE LEU ALA GLU MET LEU SER ASN ARG PRO ILE PHE PRO          
SEQRES  19 A  365  GLY LYS HIS TYR LEU ASP GLN LEU ASN HIS ILE LEU GLY          
SEQRES  20 A  365  ILE LEU GLY SER PRO SER GLN GLU ASP LEU ASN CYS ILE          
SEQRES  21 A  365  ILE ASN LEU LYS ALA ARG ASN TYR LEU LEU SER LEU PRO          
SEQRES  22 A  365  HIS LYS ASN LYS VAL PRO TRP ASN ARG LEU PHE PRO ASN          
SEQRES  23 A  365  ALA ASP SER LYS ALA LEU ASP LEU LEU ASP LYS MET LEU          
SEQRES  24 A  365  THR PHE ASN PRO HIS LYS ARG ILE GLU VAL GLU GLN ALA          
SEQRES  25 A  365  LEU ALA HIS PRO TYR LEU GLU GLN TYR TYR ASP PRO SER          
SEQRES  26 A  365  ASP GLU PRO ILE ALA GLU ALA PRO PHE LYS PHE ASP MET          
SEQRES  27 A  365  GLU LEU ASP ASP LEU PRO LYS GLU LYS LEU LYS GLU LEU          
SEQRES  28 A  365  ILE PHE GLU GLU THR ALA ARG PHE GLN PRO GLY TYR ARG          
SEQRES  29 A  365  SER                                                          
HET    38Z  A 401      78                                                       
HET    SO4  A 402       5                                                       
HET    SO4  A 403       5                                                       
HET    SO4  A 404       5                                                       
HET    PG4  A 405      13                                                       
HET    DMS  A 406       4                                                       
HET    DMS  A 407       4                                                       
HETNAM     38Z (3R)-1-(2-OXO-2-{4-[4-(PYRIMIDIN-2-YL)PHENYL]PIPERAZIN-          
HETNAM   2 38Z  1-YL}ETHYL)-N-[3-(PYRIDIN-4-YL)-2H-INDAZOL-5-                   
HETNAM   3 38Z  YL]PYRROLIDINE-3-CARBOXAMIDE                                    
HETNAM     SO4 SULFATE ION                                                      
HETNAM     PG4 TETRAETHYLENE GLYCOL                                             
HETNAM     DMS DIMETHYL SULFOXIDE                                               
FORMUL   2  38Z    C33 H33 N9 O2                                                
FORMUL   3  SO4    3(O4 S 2-)                                                   
FORMUL   6  PG4    C8 H18 O5                                                    
FORMUL   7  DMS    2(C2 H6 O S)                                                 
FORMUL   9  HOH   *276(H2 O)                                                    
HELIX    1 AA1 HIS A   59  PHE A   76  1                                  18    
HELIX    2 AA2 LEU A  110  GLN A  117  1                                   8    
HELIX    3 AA3 SER A  120  ALA A  141  1                                  22    
HELIX    4 AA4 LYS A  149  SER A  151  5                                   3    
HELIX    5 AA5 ASP A  173  ASP A  177  5                                   5    
HELIX    6 AA6 THR A  188  ARG A  192  5                                   5    
HELIX    7 AA7 ALA A  193  ASN A  199  1                                   7    
HELIX    8 AA8 LYS A  205  ASN A  222  1                                  18    
HELIX    9 AA9 HIS A  230  GLY A  243  1                                  14    
HELIX   10 AB1 SER A  246  CYS A  252  1                                   7    
HELIX   11 AB2 ASN A  255  LEU A  265  1                                  11    
HELIX   12 AB3 PRO A  272  PHE A  277  1                                   6    
HELIX   13 AB4 ASP A  281  LEU A  292  1                                  12    
HELIX   14 AB5 GLU A  301  ALA A  307  1                                   7    
HELIX   15 AB6 HIS A  308  GLU A  312  5                                   5    
HELIX   16 AB7 ASP A  316  GLU A  320  5                                   5    
HELIX   17 AB8 PRO A  337  THR A  349  1                                  13    
HELIX   18 AB9 ALA A  350  GLN A  353  5                                   4    
SHEET    1 AA1 2 GLU A  10  MET A  11  0                                        
SHEET    2 AA1 2 VAL A  16  PHE A  17 -1  O  PHE A  17   N  GLU A  10           
SHEET    1 AA2 5 TYR A  23  GLY A  32  0                                        
SHEET    2 AA2 5 GLY A  35  ASP A  42 -1  O  TYR A  41   N  THR A  24           
SHEET    3 AA2 5 VAL A  47  ILE A  54 -1  O  VAL A  49   N  ALA A  40           
SHEET    4 AA2 5 VAL A  99  ASP A 104 -1  O  VAL A  99   N  ILE A  54           
SHEET    5 AA2 5 ASP A  86  ILE A  88 -1  N  ASP A  86   O  VAL A 102           
SHEET    1 AA3 3 THR A 108  ASP A 109  0                                        
SHEET    2 AA3 3 LEU A 153  LEU A 155 -1  O  LEU A 155   N  THR A 108           
SHEET    3 AA3 3 LEU A 161  ILE A 163 -1  O  LYS A 162   N  LEU A 154           
SHEET    1 AA4 2 VAL A 143  LEU A 144  0                                        
SHEET    2 AA4 2 ARG A 170  VAL A 171 -1  O  ARG A 170   N  LEU A 144           
CISPEP   1 GLY A   20    PRO A   21          0         0.32                     
SITE     1 AC1 20 ALA A  33  TYR A  34  ALA A  50  LYS A  52                    
SITE     2 AC1 20 TYR A  62  ARG A  65  THR A  66  GLU A  69                    
SITE     3 AC1 20 GLN A 103  ASP A 104  MET A 106  GLU A 107                    
SITE     4 AC1 20 THR A 108  LYS A 112  LEU A 154  ASP A 165                    
SITE     5 AC1 20 GLY A 167  HOH A 505  HOH A 599  HOH A 687                    
SITE     1 AC2  7 TYR A 185  ARG A 189  ARG A 192  TYR A 231                    
SITE     2 AC2  7 HOH A 534  HOH A 609  HOH A 615                               
SITE     1 AC3  9 ASN A 121  ASP A 122  GLY A 180  LYS A 257                    
SITE     2 AC3  9 HOH A 581  HOH A 584  HOH A 661  HOH A 666                    
SITE     3 AC3  9 HOH A 698                                                     
SITE     1 AC4  7 ARG A  65  ARG A  68  LEU A 168  ARG A 170                    
SITE     2 AC4  7 VAL A 186  HOH A 616  HOH A 632                               
SITE     1 AC5  2 HIS A 123  ASN A 156                                          
SITE     1 AC6  4 GLY A  32  ALA A  33  HOH A 624  HOH A 712                    
SITE     1 AC7  4 HIS A  59  GLN A  60  LYS A 338  HOH A 626                    
CRYST1   71.532   91.406   63.227  90.00  90.00  90.00 P 21 21 2     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      0.013980  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010940  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015816        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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