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Database: PDB
Entry: 4QP9
LinkDB: 4QP9
Original site: 4QP9 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       22-JUN-14   4QP9              
TITLE     CRYSTAL STRUCTURE OF ERK2 IN COMPLEX WITH 7-(1-PROPYL-1H-PYRAZOL-4-   
TITLE    2 YL)-2-(PYRIDIN-4-YL)-5H-PYRROLO[2,3-B]PYRAZINE                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 1;                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MAP KINASE 1, MAPK 1, ERT1, EXTRACELLULAR SIGNAL-REGULATED  
COMPND   5 KINASE 2, ERK-2, MAP KINASE ISOFORM P42, P42-MAPK, MITOGEN-ACTIVATED 
COMPND   6 PROTEIN KINASE 2, MAP KINASE 2, MAPK 2;                              
COMPND   7 EC: 2.7.11.24;                                                       
COMPND   8 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, PRKM2;                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    KINASE, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.YIN,W.WANG                                                          
REVDAT   2   16-DEC-15 4QP9    1       JRNL                                     
REVDAT   1   23-SEP-15 4QP9    0                                                
JRNL        AUTH   D.J.BURDICK,S.WANG,C.HEISE,B.PAN,J.DRUMMOND,J.YIN,L.GOESER,  
JRNL        AUTH 2 S.MAGNUSON,J.BLANEY,J.MOFFAT,W.WANG,H.CHEN                   
JRNL        TITL   FRAGMENT-BASED DISCOVERY OF POTENT ERK2 PYRROLOPYRAZINE      
JRNL        TITL 2 INHIBITORS.                                                  
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  25  4728 2015              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   26338362                                                     
JRNL        DOI    10.1016/J.BMCL.2015.08.048                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.2_1309)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.74                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 22476                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.186                           
REMARK   3   R VALUE            (WORKING SET) : 0.184                           
REMARK   3   FREE R VALUE                     : 0.227                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.760                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1070                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 43.7508 -  4.0017    1.00     2754   140  0.1593 0.1770        
REMARK   3     2  4.0017 -  3.1766    1.00     2698   147  0.1739 0.2251        
REMARK   3     3  3.1766 -  2.7751    1.00     2722   120  0.2039 0.2729        
REMARK   3     4  2.7751 -  2.5214    1.00     2725   139  0.2133 0.2529        
REMARK   3     5  2.5214 -  2.3407    1.00     2680   124  0.1994 0.2688        
REMARK   3     6  2.3407 -  2.2027    1.00     2695   148  0.2104 0.2710        
REMARK   3     7  2.2027 -  2.0924    0.99     2691   124  0.2165 0.2734        
REMARK   3     8  2.0924 -  2.0013    0.91     2441   128  0.2474 0.3099        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.240            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 25.630           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.007           2825                                  
REMARK   3   ANGLE     :  1.101           3825                                  
REMARK   3   CHIRALITY :  0.076            420                                  
REMARK   3   PLANARITY :  0.005            488                                  
REMARK   3   DIHEDRAL  : 14.745           1067                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: (CHAIN A AND (RESID 11:108 OR RESID 335:355 ) )        
REMARK   3    ORIGIN FOR THE GROUP (A):   5.6626  13.1473   5.4437              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3806 T22:   0.4980                                     
REMARK   3      T33:   0.2723 T12:  -0.1101                                     
REMARK   3      T13:  -0.0400 T23:   0.0781                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6526 L22:   3.3985                                     
REMARK   3      L33:   3.5529 L12:  -0.7162                                     
REMARK   3      L13:   0.7699 L23:  -2.1366                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0419 S12:   0.6143 S13:   0.1977                       
REMARK   3      S21:  -0.1620 S22:  -0.1931 S23:  -0.1279                       
REMARK   3      S31:  -0.3381 S32:   0.3786 S33:  -0.0522                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 109:334 )                           
REMARK   3    ORIGIN FOR THE GROUP (A):  10.5425  -0.1495  28.6923              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1167 T22:   0.1444                                     
REMARK   3      T33:   0.1688 T12:  -0.0154                                     
REMARK   3      T13:   0.0464 T23:   0.0139                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4617 L22:   3.0452                                     
REMARK   3      L33:   3.3210 L12:  -0.3051                                     
REMARK   3      L13:   0.7303 L23:  -0.6244                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0322 S12:   0.0672 S13:  -0.0890                       
REMARK   3      S21:   0.0215 S22:   0.0111 S23:  -0.0215                       
REMARK   3      S31:   0.0066 S32:   0.3232 S33:   0.0131                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4QP9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-JUN-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB086340.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-NOV-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0000                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 22495                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.9                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.61                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.00                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 10% PEG3350, 0.2 M PROLINE, AND 0.1 M    
REMARK 280  HEPES PH7.5, IN A 24-WELL LINBRO PLATES INCUBATED AT 4C, VAPOR      
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 277K                           
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       33.09350            
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 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     MET A    -8                                                      
REMARK 465     GLY A    -7                                                      
REMARK 465     SER 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     ALA A     9                                                      
REMARK 465     GLY A    10                                                      
REMARK 465     PRO A    11                                                      
REMARK 465     GLU A    12                                                      
REMARK 465     PRO A   176                                                      
REMARK 465     ASP A   177                                                      
REMARK 465     HIS A   178                                                      
REMARK 465     ASP A   179                                                      
REMARK 465     HIS A   180                                                      
REMARK 465     THR A   181                                                      
REMARK 465     GLY A   182                                                      
REMARK 465     PHE A   183                                                      
REMARK 465     ASP A   332                                                      
REMARK 465     MET A   333                                                      
REMARK 465     TYR A   358                                                      
REMARK 465     ARG A   359                                                      
REMARK 465     SER A   360                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   564     O    HOH A   609              1.90            
REMARK 500   O    LYS A   330     O    HOH A   595              1.96            
REMARK 500   O    ASP A   337     O    HOH A   522              2.00            
REMARK 500   O    HOH A   580     O    HOH A   607              2.00            
REMARK 500   OD1  ASP A   167     O    HOH A   546              2.06            
REMARK 500   NH1  ARG A   191     O    HOH A   571              2.09            
REMARK 500   NH2  ARG A    77     O    HOH A   600              2.11            
REMARK 500   O    HOH A   531     O    HOH A   560              2.15            
REMARK 500   O    HOH A   502     O    HOH A   525              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   OH   TYR A   233     OH   TYR A   317     2656     1.98            
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    ARG A 148       -7.94     78.27                                   
REMARK 500    ASP A 149       36.43   -143.81                                   
REMARK 500    ASP A 167       72.94     68.16                                   
REMARK 500    ALA A 174       43.79    -83.21                                   
REMARK 500    LEU A 294       59.73    -95.40                                   
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 35X A 401                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4QP1   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4QP2   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4QP3   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4QP4   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4QP6   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4QP7   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4QP8   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4QPA   RELATED DB: PDB                                   
DBREF  4QP9 A    1   360  UNP    P28482   MK01_HUMAN       1    360             
SEQADV 4QP9 MET A   -8  UNP  P28482              EXPRESSION TAG                 
SEQADV 4QP9 GLY A   -7  UNP  P28482              EXPRESSION TAG                 
SEQADV 4QP9 SER A   -6  UNP  P28482              EXPRESSION TAG                 
SEQADV 4QP9 HIS A   -5  UNP  P28482              EXPRESSION TAG                 
SEQADV 4QP9 HIS A   -4  UNP  P28482              EXPRESSION TAG                 
SEQADV 4QP9 HIS A   -3  UNP  P28482              EXPRESSION TAG                 
SEQADV 4QP9 HIS A   -2  UNP  P28482              EXPRESSION TAG                 
SEQADV 4QP9 HIS A   -1  UNP  P28482              EXPRESSION TAG                 
SEQADV 4QP9 HIS A    0  UNP  P28482              EXPRESSION TAG                 
SEQRES   1 A  369  MET GLY SER HIS HIS HIS HIS HIS HIS MET ALA ALA ALA          
SEQRES   2 A  369  ALA ALA ALA GLY ALA GLY PRO GLU MET VAL ARG GLY GLN          
SEQRES   3 A  369  VAL PHE ASP VAL GLY PRO ARG TYR THR ASN LEU SER TYR          
SEQRES   4 A  369  ILE GLY GLU GLY ALA TYR GLY MET VAL CYS SER ALA TYR          
SEQRES   5 A  369  ASP ASN VAL ASN LYS VAL ARG VAL ALA ILE LYS LYS ILE          
SEQRES   6 A  369  SER PRO PHE GLU HIS GLN THR TYR CYS GLN ARG THR LEU          
SEQRES   7 A  369  ARG GLU ILE LYS ILE LEU LEU ARG PHE ARG HIS GLU ASN          
SEQRES   8 A  369  ILE ILE GLY ILE ASN ASP ILE ILE ARG ALA PRO THR ILE          
SEQRES   9 A  369  GLU GLN MET LYS ASP VAL TYR ILE VAL GLN ASP LEU MET          
SEQRES  10 A  369  GLU THR ASP LEU TYR LYS LEU LEU LYS THR GLN HIS LEU          
SEQRES  11 A  369  SER ASN ASP HIS ILE CYS TYR PHE LEU TYR GLN ILE LEU          
SEQRES  12 A  369  ARG GLY LEU LYS TYR ILE HIS SER ALA ASN VAL LEU HIS          
SEQRES  13 A  369  ARG ASP LEU LYS PRO SER ASN LEU LEU LEU ASN THR THR          
SEQRES  14 A  369  CYS ASP LEU LYS ILE CYS ASP PHE GLY LEU ALA ARG VAL          
SEQRES  15 A  369  ALA ASP PRO ASP HIS ASP HIS THR GLY PHE LEU THR GLU          
SEQRES  16 A  369  TYR VAL ALA THR ARG TRP TYR ARG ALA PRO GLU ILE MET          
SEQRES  17 A  369  LEU ASN SER LYS GLY TYR THR LYS SER ILE ASP ILE TRP          
SEQRES  18 A  369  SER VAL GLY CYS ILE LEU ALA GLU MET LEU SER ASN ARG          
SEQRES  19 A  369  PRO ILE PHE PRO GLY LYS HIS TYR LEU ASP GLN LEU ASN          
SEQRES  20 A  369  HIS ILE LEU GLY ILE LEU GLY SER PRO SER GLN GLU ASP          
SEQRES  21 A  369  LEU ASN CYS ILE ILE ASN LEU LYS ALA ARG ASN TYR LEU          
SEQRES  22 A  369  LEU SER LEU PRO HIS LYS ASN LYS VAL PRO TRP ASN ARG          
SEQRES  23 A  369  LEU PHE PRO ASN ALA ASP SER LYS ALA LEU ASP LEU LEU          
SEQRES  24 A  369  ASP LYS MET LEU THR PHE ASN PRO HIS LYS ARG ILE GLU          
SEQRES  25 A  369  VAL GLU GLN ALA LEU ALA HIS PRO TYR LEU GLU GLN TYR          
SEQRES  26 A  369  TYR ASP PRO SER ASP GLU PRO ILE ALA GLU ALA PRO PHE          
SEQRES  27 A  369  LYS PHE ASP MET GLU LEU ASP ASP LEU PRO LYS GLU LYS          
SEQRES  28 A  369  LEU LYS GLU LEU ILE PHE GLU GLU THR ALA ARG PHE GLN          
SEQRES  29 A  369  PRO GLY TYR ARG SER                                          
HET    35X  A 401      23                                                       
HETNAM     35X 7-(1-PROPYL-1H-PYRAZOL-4-YL)-2-(PYRIDIN-4-YL)-5H-                
HETNAM   2 35X  PYRROLO[2,3-B]PYRAZINE                                          
FORMUL   2  35X    C17 H16 N6                                                   
FORMUL   3  HOH   *109(H2 O)                                                    
HELIX    1   1 HIS A   61  PHE A   78  1                                  18    
HELIX    2   2 LEU A  112  GLN A  119  1                                   8    
HELIX    3   3 SER A  122  ALA A  143  1                                  22    
HELIX    4   4 LYS A  151  SER A  153  5                                   3    
HELIX    5   5 ALA A  195  LEU A  200  1                                   6    
HELIX    6   6 LYS A  207  ASN A  224  1                                  18    
HELIX    7   7 HIS A  232  GLY A  245  1                                  14    
HELIX    8   8 GLN A  249  ASN A  253  5                                   5    
HELIX    9   9 ASN A  257  LEU A  267  1                                  11    
HELIX   10  10 PRO A  274  PHE A  279  1                                   6    
HELIX   11  11 ASP A  283  LEU A  294  1                                  12    
HELIX   12  12 ASN A  297  ARG A  301  5                                   5    
HELIX   13  13 GLU A  303  ALA A  309  1                                   7    
HELIX   14  14 HIS A  310  GLU A  314  5                                   5    
HELIX   15  15 ASP A  318  GLU A  322  5                                   5    
HELIX   16  16 PRO A  339  THR A  351  1                                  13    
HELIX   17  17 ALA A  352  GLN A  355  5                                   4    
SHEET    1   A 5 TYR A  25  GLY A  34  0                                        
SHEET    2   A 5 GLY A  37  ASP A  44 -1  O  TYR A  43   N  THR A  26           
SHEET    3   A 5 VAL A  49  ILE A  56 -1  O  LYS A  55   N  MET A  38           
SHEET    4   A 5 VAL A 101  ASP A 106 -1  O  GLN A 105   N  ALA A  52           
SHEET    5   A 5 ASP A  88  ILE A  90 -1  N  ASP A  88   O  VAL A 104           
SHEET    1   B 3 THR A 110  ASP A 111  0                                        
SHEET    2   B 3 LEU A 155  LEU A 157 -1  O  LEU A 157   N  THR A 110           
SHEET    3   B 3 LEU A 163  ILE A 165 -1  O  LYS A 164   N  LEU A 156           
SHEET    1   C 2 VAL A 145  LEU A 146  0                                        
SHEET    2   C 2 ARG A 172  VAL A 173 -1  O  ARG A 172   N  LEU A 146           
CISPEP   1 GLY A   22    PRO A   23          0         0.58                     
CISPEP   2 LEU A  184    THR A  185          0       -11.18                     
CISPEP   3 PRO A  356    GLY A  357          0        -0.49                     
SITE     1 AC1 10 TYR A  36  ALA A  52  GLN A 105  ASP A 106                    
SITE     2 AC1 10 MET A 108  GLU A 109  ASP A 111  LYS A 114                    
SITE     3 AC1 10 LEU A 156  ASP A 167                                          
CRYST1   44.200   66.187   59.470  90.00 101.48  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      0.022624  0.000000  0.004595        0.00000                         
SCALE2      0.000000  0.015109  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017158        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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