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Database: PDB
Entry: 6OPK
LinkDB: 6OPK
Original site: 6OPK 
HEADER    TRANSFERASE                             25-APR-19   6OPK              
TITLE     PHOSPHORYLATED ERK2 WITH VERTEX-11E                                   
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: 562                                         
KEYWDS    ERK 2, MITOGEN ACTIVATED PROTEIN KINASE 2, MAP KINASE 2, SIGNALING    
KEYWDS   2 PROTEIN, TRANSFERASE                                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.P.VIGERS,J.RUDOLPH                                                  
REVDAT   3   18-DEC-19 6OPK    1       REMARK                                   
REVDAT   2   14-AUG-19 6OPK    1       JRNL                                     
REVDAT   1   31-JUL-19 6OPK    0                                                
JRNL        AUTH   L.M.PEGRAM,J.C.LIDDLE,Y.XIAO,M.HOH,J.RUDOLPH,D.B.IVERSON,    
JRNL        AUTH 2 G.P.VIGERS,D.SMITH,H.ZHANG,W.WANG,J.G.MOFFAT,N.G.AHN         
JRNL        TITL   ACTIVATION LOOP DYNAMICS ARE CONTROLLED BY                   
JRNL        TITL 2 CONFORMATION-SELECTIVE INHIBITORS OF ERK2.                   
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 116 15463 2019              
JRNL        REFN                   ESSN 1091-6490                               
JRNL        PMID   31311868                                                     
JRNL        DOI    10.1073/PNAS.1906824116                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.54 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0238                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.54                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 16372                          
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) : 0.196                           
REMARK   3   R VALUE            (WORKING SET) : 0.193                           
REMARK   3   FREE R VALUE                     : 0.241                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.200                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 896                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.54                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.61                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1191                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2960                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 67                           
REMARK   3   BIN FREE R VALUE                    : 0.3970                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2839                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 20                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 73.05                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.02000                                             
REMARK   3    B22 (A**2) : 0.00000                                              
REMARK   3    B33 (A**2) : 0.02000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.388         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.262         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.224         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 10.702        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.956                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.937                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2945 ; 0.008 ; 0.013       
REMARK   3   BOND LENGTHS OTHERS               (A):  2709 ; 0.001 ; 0.017       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3996 ; 1.657 ; 1.664       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  6299 ; 1.187 ; 1.575       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   345 ; 7.163 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   158 ;34.813 ;22.532       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   518 ;16.743 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    18 ;21.327 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   374 ; 0.064 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  3222 ; 0.007 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   597 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1383 ; 6.005 ; 7.623       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  1382 ; 5.997 ; 7.621       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1727 ; 8.330 ;11.438       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  1728 ; 8.329 ;11.440       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1562 ; 6.577 ; 8.093       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  1526 ; 6.595 ; 8.149       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  2218 ; 9.130 ;12.009       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  3192 ;11.217 ;86.743       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  3134 ;11.264 ;87.375       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 6OPK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-APR-19.                  
REMARK 100 THE DEPOSITION ID IS D_1000241143.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-JUN-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 23-ID-D                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0332                             
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL CRYO-COOLED         
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 S 6M              
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DIALS                              
REMARK 200  DATA SCALING SOFTWARE          : DIALS                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 19482                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.470                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.100                              
REMARK 200  R MERGE                    (I) : 0.09800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.5000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.47                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.54                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.50                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.93000                            
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: PHASER                                                
REMARK 200 STARTING MODEL: 2ERK                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 59.70                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.05                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 16.5% PEG3350,100 MM TRIS-HCL PH 8.5,    
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       20.99300            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       76.30050            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       39.06950            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       76.30050            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       20.99300            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       39.06950            
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 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     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     GLY A   355                                                      
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: 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    VAL A  19       48.92   -107.64                                   
REMARK 500    ARG A 146        7.16     80.93                                   
REMARK 500    ASP A 147       48.83   -152.04                                   
REMARK 500    ASP A 165       87.88     49.18                                   
REMARK 500    ALA A 187      169.84     65.20                                   
REMARK 500    ASN A 199       58.75   -143.14                                   
REMARK 500    LEU A 292       42.26    -89.82                                   
REMARK 500    LEU A 333       93.90    -66.24                                   
REMARK 500    ARG A 351       -2.59    -49.74                                   
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 390 A 401                 
DBREF  6OPK A    7   358  UNP    P63086   MK01_RAT         7    358             
SEQRES   1 A  352  ALA GLY PRO GLU MET VAL ARG GLY GLN VAL PHE ASP VAL          
SEQRES   2 A  352  GLY PRO ARG TYR THR ASN LEU SER TYR ILE GLY GLU GLY          
SEQRES   3 A  352  ALA TYR GLY MET VAL CYS SER ALA TYR ASP ASN LEU ASN          
SEQRES   4 A  352  LYS VAL ARG VAL ALA ILE LYS LYS ILE SER PRO PHE GLU          
SEQRES   5 A  352  HIS GLN THR TYR CYS GLN ARG THR LEU ARG GLU ILE LYS          
SEQRES   6 A  352  ILE LEU LEU ARG PHE ARG HIS GLU ASN ILE ILE GLY ILE          
SEQRES   7 A  352  ASN ASP ILE ILE ARG ALA PRO THR ILE GLU GLN MET LYS          
SEQRES   8 A  352  ASP VAL TYR ILE VAL GLN ASP LEU MET GLU THR ASP LEU          
SEQRES   9 A  352  TYR LYS LEU LEU LYS THR GLN HIS LEU SER ASN ASP HIS          
SEQRES  10 A  352  ILE CYS TYR PHE LEU TYR GLN ILE LEU ARG GLY LEU LYS          
SEQRES  11 A  352  TYR ILE HIS SER ALA ASN VAL LEU HIS ARG ASP LEU LYS          
SEQRES  12 A  352  PRO SER ASN LEU LEU LEU ASN THR THR CYS ASP LEU LYS          
SEQRES  13 A  352  ILE CYS ASP PHE GLY LEU ALA ARG VAL ALA ASP PRO ASP          
SEQRES  14 A  352  HIS ASP HIS THR GLY PHE LEU TPO GLU PTR VAL ALA THR          
SEQRES  15 A  352  ARG TRP TYR ARG ALA PRO GLU ILE MET LEU ASN SER LYS          
SEQRES  16 A  352  GLY TYR THR LYS SER ILE ASP ILE TRP SER VAL GLY CYS          
SEQRES  17 A  352  ILE LEU ALA GLU MET LEU SER ASN ARG PRO ILE PHE PRO          
SEQRES  18 A  352  GLY LYS HIS TYR LEU ASP GLN LEU ASN HIS ILE LEU GLY          
SEQRES  19 A  352  ILE LEU GLY SER PRO SER GLN GLU ASP LEU ASN CYS ILE          
SEQRES  20 A  352  ILE ASN LEU LYS ALA ARG ASN TYR LEU LEU SER LEU PRO          
SEQRES  21 A  352  HIS LYS ASN LYS VAL PRO TRP ASN ARG LEU PHE PRO ASN          
SEQRES  22 A  352  ALA ASP SER LYS ALA LEU ASP LEU LEU ASP LYS MET LEU          
SEQRES  23 A  352  THR PHE ASN PRO HIS LYS ARG ILE GLU VAL GLU GLN ALA          
SEQRES  24 A  352  LEU ALA HIS PRO TYR LEU GLU GLN TYR TYR ASP PRO SER          
SEQRES  25 A  352  ASP GLU PRO ILE ALA GLU ALA PRO PHE LYS PHE ASP MET          
SEQRES  26 A  352  GLU LEU ASP ASP LEU PRO LYS GLU LYS LEU LYS GLU LEU          
SEQRES  27 A  352  ILE PHE GLU GLU THR ALA ARG PHE GLN PRO GLY TYR ARG          
SEQRES  28 A  352  SER                                                          
MODRES 6OPK TPO A  183  THR  MODIFIED RESIDUE                                   
MODRES 6OPK PTR A  185  TYR  MODIFIED RESIDUE                                   
HET    TPO  A 183      11                                                       
HET    PTR  A 185      16                                                       
HET    390  A 401      34                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     PTR O-PHOSPHOTYROSINE                                                
HETNAM     390 4-{2-[(2-CHLORO-4-FLUOROPHENYL)AMINO]-5-                         
HETNAM   2 390  METHYLPYRIMIDIN-4-YL}-N-[(1S)-1-(3-CHLOROPHENYL)-2-             
HETNAM   3 390  HYDROXYETHYL]-1H-PYRROLE-2-CARBOXAMIDE                          
HETSYN     TPO PHOSPHONOTHREONINE                                               
HETSYN     PTR PHOSPHONOTYROSINE                                                
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   1  PTR    C9 H12 N O6 P                                                
FORMUL   2  390    C24 H20 CL2 F N5 O2                                          
FORMUL   3  HOH   *20(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 THR A  188  ALA A  193  5                                   6    
HELIX    6 AA6 PRO A  194  ASN A  199  1                                   6    
HELIX    7 AA7 LYS A  205  ASN A  222  1                                  18    
HELIX    8 AA8 HIS A  230  GLY A  243  1                                  14    
HELIX    9 AA9 SER A  246  CYS A  252  1                                   7    
HELIX   10 AB1 ASN A  255  SER A  264  1                                  10    
HELIX   11 AB2 PRO A  272  PHE A  277  1                                   6    
HELIX   12 AB3 ASP A  281  LEU A  292  1                                  12    
HELIX   13 AB4 GLU A  301  ALA A  307  1                                   7    
HELIX   14 AB5 HIS A  308  GLU A  312  5                                   5    
HELIX   15 AB6 ASP A  316  GLU A  320  5                                   5    
HELIX   16 AB7 LYS A  328  LEU A  333  5                                   6    
HELIX   17 AB8 PRO A  337  ALA A  350  1                                  14    
HELIX   18 AB9 ARG A  351  GLN A  353  5                                   3    
SHEET    1 AA1 2 MET A  11  VAL A  12  0                                        
SHEET    2 AA1 2 GLN A  15  VAL A  16 -1  O  GLN A  15   N  VAL A  12           
SHEET    1 AA2 5 TYR A  23  GLY A  32  0                                        
SHEET    2 AA2 5 GLY A  35  ASP A  42 -1  O  VAL A  37   N  GLY A  30           
SHEET    3 AA2 5 VAL A  47  ILE A  54 -1  O  LYS A  53   N  MET A  36           
SHEET    4 AA2 5 VAL A  99  ASP A 104 -1  O  GLN A 103   N  ALA A  50           
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           
LINK         C   LEU A 182                 N   TPO A 183     1555   1555  1.34  
LINK         C   TPO A 183                 N   GLU A 184     1555   1555  1.33  
LINK         C   GLU A 184                 N   PTR A 185     1555   1555  1.33  
LINK         C   PTR A 185                 N   VAL A 186     1555   1555  1.34  
SITE     1 AC1 13 ILE A  29  GLU A  31  TYR A  34  ALA A  50                    
SITE     2 AC1 13 LYS A  52  GLN A 103  ASP A 104  MET A 106                    
SITE     3 AC1 13 ASP A 109  LYS A 112  LEU A 154  ASP A 165                    
SITE     4 AC1 13 HOH A 506                                                     
CRYST1   41.986   78.139  152.601  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      0.023817  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012798  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006553        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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