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Database: PDB
Entry: 5NHL
LinkDB: 5NHL
Original site: 5NHL 
HEADER    TRANSFERASE                             21-MAR-17   5NHL              
TITLE     HUMAN ERK2 WITH AN ERK1/2 INHIBITOR                                   
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: 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    ERK2, KINASE, INHIBITOR, ONCOLOGY, TRANSFERASE                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.E.DEBRECZENI,R.A.WARD,P.BETHEL,C.COOK,E.DAVIES,K.ECKERSLEY,         
AUTHOR   2 G.FAIRLEY,L.FERON,V.FLEMINGTON,M.A.GRAHAM,R.GREENWOOD,P.HOPCROFT,    
AUTHOR   3 T.D.HOWARD,J.HUDSON,M.JAMES,C.D.JONES,C.R.JONES,S.LAMONT,R.LEWIS,    
AUTHOR   4 N.LINDSAY,K.ROBERTS,I.SIMPSON,S.STGALLAY,S.SWALLOW,M.TONGE           
REVDAT   2   10-MAY-17 5NHL    1       JRNL                                     
REVDAT   1   19-APR-17 5NHL    0                                                
JRNL        AUTH   R.A.WARD,P.BETHEL,C.COOK,E.DAVIES,J.E.DEBRECZENI,G.FAIRLEY,  
JRNL        AUTH 2 L.FERON,V.FLEMINGTON,M.A.GRAHAM,R.GREENWOOD,N.GRIFFIN,       
JRNL        AUTH 3 L.HANSON,P.HOPCROFT,T.D.HOWARD,J.HUDSON,M.JAMES,C.D.JONES,   
JRNL        AUTH 4 C.R.JONES,S.LAMONT,R.LEWIS,N.LINDSAY,K.ROBERTS,I.SIMPSON,    
JRNL        AUTH 5 S.ST-GALLAY,S.SWALLOW,J.TANG,M.TONGE,Z.WANG,B.ZHAI           
JRNL        TITL   STRUCTURE-GUIDED DISCOVERY OF POTENT AND SELECTIVE           
JRNL        TITL 2 INHIBITORS OF ERK1/2 FROM A MODESTLY ACTIVE AND PROMISCUOUS  
JRNL        TITL 3 CHEMICAL START POINT.                                        
JRNL        REF    J. MED. CHEM.                 V.  60  3438 2017              
JRNL        REFN                   ISSN 1520-4804                               
JRNL        PMID   28376306                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.7B00267                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.07 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.6                                        
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) : 2.07                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 44.57                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 23532                          
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)  : 0.211                          
REMARK   3   R VALUE            (WORKING SET)  : 0.209                          
REMARK   3   FREE R VALUE                      : 0.237                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 6.270                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1475                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : 0.000                          
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 12                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.07                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.16                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 98.90                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2887                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2350                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2703                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2330                   
REMARK   3   BIN FREE R VALUE                        : 0.2570                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 6.37                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 184                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : 0.000                    
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2720                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 127                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 37.59                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 48.29                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 3.73340                                              
REMARK   3    B22 (A**2) : -3.74410                                             
REMARK   3    B33 (A**2) : 0.01070                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 3.45690                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.310               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.210               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.170               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.213               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.172               
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      : 0.946                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.913                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2823   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3847   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 949    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 66     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 409    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2823   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 373    ; 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   : 3502   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.007                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.97                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.13                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 20.24                    
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):   -5.8811    8.5119   47.2122           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1320 T22:   -0.0910                                    
REMARK   3     T33:   -0.0620 T12:   -0.0157                                    
REMARK   3     T13:    0.0185 T23:    0.0234                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3902 L22:    1.0102                                    
REMARK   3     L33:    1.7723 L12:    0.5014                                    
REMARK   3     L13:    0.5909 L23:    0.5396                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.1328 S12:    0.1252 S13:    0.1012                     
REMARK   3     S21:   -0.1586 S22:    0.0577 S23:    0.0477                     
REMARK   3     S31:   -0.0860 S32:    0.0442 S33:    0.0751                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5NHL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 21-MAR-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200004145.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-JUL-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I03                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97625                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XIA2                               
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 23548                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.070                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 44.570                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.1                               
REMARK 200  DATA REDUNDANCY                : 3.100                              
REMARK 200  R MERGE                    (I) : 0.07500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.3000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.07                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.12                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.34000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.700                              
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   (%): 45.76                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.27                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 30% PEGMME2K, 100MM HEPES PH 7.6,        
REMARK 280  200MM AMMONIUM SULFATE, VAPOR DIFFUSION, HANGING DROP,              
REMARK 280  TEMPERATURE 298K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       35.67000            
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 TOTAL BURIED SURFACE AREA: 180 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 15560 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 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     MET A   -18                                                      
REMARK 465     HIS A   -17                                                      
REMARK 465     HIS A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     GLY A   -11                                                      
REMARK 465     GLY A   -10                                                      
REMARK 465     GLY A    -9                                                      
REMARK 465     GLU A    -8                                                      
REMARK 465     ASN A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     TYR A    -5                                                      
REMARK 465     PHE A    -4                                                      
REMARK 465     GLN A    -3                                                      
REMARK 465     GLY A    -2                                                      
REMARK 465     SER 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   356                                                      
REMARK 465     GLY A   357                                                      
REMARK 465     TYR A   358                                                      
REMARK 465     ARG A   359                                                      
REMARK 465     SER A   360                                                      
REMARK 465     LEU A   361                                                      
REMARK 465     GLU A   362                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A  12    CG   CD   OE1  OE2                                  
REMARK 470     MET A  13    CG   SD   CE                                        
REMARK 470     ARG A  15    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ASP A  20    CG   OD1  OD2                                       
REMARK 470     GLU A  33    CG   CD   OE1  OE2                                  
REMARK 470     LEU A  46    CG   CD1  CD2                                       
REMARK 470     LYS A  48    CG   CD   CE   NZ                                   
REMARK 470     GLU A  60    CD   OE1  OE2                                       
REMARK 470     ARG A  67    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG A  79    CD   NE   CZ   NH1  NH2                             
REMARK 470     LYS A  99    CG   CD   CE   NZ                                   
REMARK 470     LYS A 114    CE   NZ                                             
REMARK 470     LYS A 117    CD   CE   NZ                                        
REMARK 470     GLU A 186    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 250    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 259    CD   CE   NZ                                        
REMARK 470     ARG A 277    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 300    CD   CE   NZ                                        
REMARK 470     LYS A 330    CG   CD   CE   NZ                                   
REMARK 470     PHE A 331    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     MET A 333    CG   SD   CE                                        
REMARK 470     GLU A 334    CG   CD   OE1  OE2                                  
REMARK 470     LEU A 335    CG   CD1  CD2                                       
REMARK 470     ASP A 336    CG   OD1  OD2                                       
REMARK 470     ASP A 337    CG   OD1  OD2                                       
REMARK 470     LYS A 340    CG   CD   CE   NZ                                   
REMARK 470     GLU A 349    CG   CD   OE1  OE2                                  
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   OG1  THR A    94     OE1  GLN A    97              2.08            
REMARK 500   NH2  ARG A    77     O    ALA A   327              2.13            
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       -3.15     73.98                                   
REMARK 500    ASP A 149       40.11   -143.38                                   
REMARK 500    ASP A 167       71.02     58.97                                   
REMARK 500    GLU A 186      153.77    -48.72                                   
REMARK 500    ASN A 201       17.12   -147.52                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 626        DISTANCE =  6.11 ANGSTROMS                       
REMARK 525    HOH A 627        DISTANCE =  6.86 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 8XB A 402                 
DBREF  5NHL A    1   360  UNP    P28482   MK01_HUMAN       1    360             
SEQADV 5NHL MET A  -18  UNP  P28482              INITIATING METHIONINE          
SEQADV 5NHL HIS A  -17  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL HIS A  -16  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL HIS A  -15  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL HIS A  -14  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL HIS A  -13  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL HIS A  -12  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL GLY A  -11  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL GLY A  -10  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL GLY A   -9  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL GLU A   -8  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL ASN A   -7  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL LEU A   -6  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL TYR A   -5  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL PHE A   -4  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL GLN A   -3  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL GLY A   -2  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL SER A   -1  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL HIS A    0  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL LEU A   46  UNP  P28482    VAL    46 CONFLICT                       
SEQADV 5NHL LEU A  361  UNP  P28482              EXPRESSION TAG                 
SEQADV 5NHL GLU A  362  UNP  P28482              EXPRESSION TAG                 
SEQRES   1 A  381  MET HIS HIS HIS HIS HIS HIS GLY GLY GLY GLU ASN LEU          
SEQRES   2 A  381  TYR PHE GLN GLY SER HIS MET ALA ALA ALA ALA ALA ALA          
SEQRES   3 A  381  GLY ALA GLY PRO GLU MET VAL ARG GLY GLN VAL PHE ASP          
SEQRES   4 A  381  VAL GLY PRO ARG TYR THR ASN LEU SER TYR ILE GLY GLU          
SEQRES   5 A  381  GLY ALA TYR GLY MET VAL CYS SER ALA TYR ASP ASN LEU          
SEQRES   6 A  381  ASN LYS VAL ARG VAL ALA ILE LYS LYS ILE SER PRO PHE          
SEQRES   7 A  381  GLU HIS GLN THR TYR CYS GLN ARG THR LEU ARG GLU ILE          
SEQRES   8 A  381  LYS ILE LEU LEU ARG PHE ARG HIS GLU ASN ILE ILE GLY          
SEQRES   9 A  381  ILE ASN ASP ILE ILE ARG ALA PRO THR ILE GLU GLN MET          
SEQRES  10 A  381  LYS ASP VAL TYR ILE VAL GLN ASP LEU MET GLU THR ASP          
SEQRES  11 A  381  LEU TYR LYS LEU LEU LYS THR GLN HIS LEU SER ASN ASP          
SEQRES  12 A  381  HIS ILE CYS TYR PHE LEU TYR GLN ILE LEU ARG GLY LEU          
SEQRES  13 A  381  LYS TYR ILE HIS SER ALA ASN VAL LEU HIS ARG ASP LEU          
SEQRES  14 A  381  LYS PRO SER ASN LEU LEU LEU ASN THR THR CYS ASP LEU          
SEQRES  15 A  381  LYS ILE CYS ASP PHE GLY LEU ALA ARG VAL ALA ASP PRO          
SEQRES  16 A  381  ASP HIS ASP HIS THR GLY PHE LEU THR GLU TYR VAL ALA          
SEQRES  17 A  381  THR ARG TRP TYR ARG ALA PRO GLU ILE MET LEU ASN SER          
SEQRES  18 A  381  LYS GLY TYR THR LYS SER ILE ASP ILE TRP SER VAL GLY          
SEQRES  19 A  381  CYS ILE LEU ALA GLU MET LEU SER ASN ARG PRO ILE PHE          
SEQRES  20 A  381  PRO GLY LYS HIS TYR LEU ASP GLN LEU ASN HIS ILE LEU          
SEQRES  21 A  381  GLY ILE LEU GLY SER PRO SER GLN GLU ASP LEU ASN CYS          
SEQRES  22 A  381  ILE ILE ASN LEU LYS ALA ARG ASN TYR LEU LEU SER LEU          
SEQRES  23 A  381  PRO HIS LYS ASN LYS VAL PRO TRP ASN ARG LEU PHE PRO          
SEQRES  24 A  381  ASN ALA ASP SER LYS ALA LEU ASP LEU LEU ASP LYS MET          
SEQRES  25 A  381  LEU THR PHE ASN PRO HIS LYS ARG ILE GLU VAL GLU GLN          
SEQRES  26 A  381  ALA LEU ALA HIS PRO TYR LEU GLU GLN TYR TYR ASP PRO          
SEQRES  27 A  381  SER ASP GLU PRO ILE ALA GLU ALA PRO PHE LYS PHE ASP          
SEQRES  28 A  381  MET GLU LEU ASP ASP LEU PRO LYS GLU LYS LEU LYS GLU          
SEQRES  29 A  381  LEU ILE PHE GLU GLU THR ALA ARG PHE GLN PRO GLY TYR          
SEQRES  30 A  381  ARG SER LEU GLU                                              
HET    SO4  A 401       5                                                       
HET    8XB  A 402      29                                                       
HETNAM     SO4 SULFATE ION                                                      
HETNAM     8XB (6~{R})-5-(2-METHOXYETHYL)-6-METHYL-2-[5-METHYL-2-[(2-           
HETNAM   2 8XB  METHYLPYRAZOL-3-YL)AMINO]PYRIMIDIN-4-YL]-6,7-DIHYDRO-           
HETNAM   3 8XB  1~{H}-PYRROLO[3,2-C]PYRIDIN-4-ONE                               
FORMUL   2  SO4    O4 S 2-                                                      
FORMUL   3  8XB    C20 H25 N7 O2                                                
FORMUL   4  HOH   *127(H2 O)                                                    
HELIX    1 AA1 HIS A   61  PHE A   78  1                                  18    
HELIX    2 AA2 LEU A  112  GLN A  119  1                                   8    
HELIX    3 AA3 SER A  122  ALA A  143  1                                  22    
HELIX    4 AA4 LYS A  151  SER A  153  5                                   3    
HELIX    5 AA5 ASP A  175  ASP A  179  5                                   5    
HELIX    6 AA6 THR A  190  ARG A  194  5                                   5    
HELIX    7 AA7 ALA A  195  ASN A  201  1                                   7    
HELIX    8 AA8 LYS A  207  ASN A  224  1                                  18    
HELIX    9 AA9 HIS A  232  GLY A  245  1                                  14    
HELIX   10 AB1 SER A  248  ASN A  253  1                                   6    
HELIX   11 AB2 ASN A  257  LEU A  267  1                                  11    
HELIX   12 AB3 PRO A  274  PHE A  279  1                                   6    
HELIX   13 AB4 ASP A  283  LEU A  294  1                                  12    
HELIX   14 AB5 GLU A  303  ALA A  309  1                                   7    
HELIX   15 AB6 HIS A  310  GLU A  314  5                                   5    
HELIX   16 AB7 ASP A  318  GLU A  322  5                                   5    
HELIX   17 AB8 PRO A  339  THR A  351  1                                  13    
HELIX   18 AB9 ALA A  352  GLN A  355  5                                   4    
SHEET    1 AA1 2 MET A  13  VAL A  14  0                                        
SHEET    2 AA1 2 GLN A  17  VAL A  18 -1  O  GLN A  17   N  VAL A  14           
SHEET    1 AA2 5 TYR A  25  GLY A  34  0                                        
SHEET    2 AA2 5 GLY A  37  ASP A  44 -1  O  TYR A  43   N  THR A  26           
SHEET    3 AA2 5 ARG A  50  ILE A  56 -1  O  ILE A  53   N  CYS A  40           
SHEET    4 AA2 5 VAL A 101  GLN A 105 -1  O  VAL A 101   N  ILE A  56           
SHEET    5 AA2 5 ASP A  88  ILE A  90 -1  N  ASP A  88   O  VAL A 104           
SHEET    1 AA3 3 THR A 110  ASP A 111  0                                        
SHEET    2 AA3 3 LEU A 155  LEU A 157 -1  O  LEU A 157   N  THR A 110           
SHEET    3 AA3 3 LEU A 163  ILE A 165 -1  O  LYS A 164   N  LEU A 156           
SHEET    1 AA4 2 VAL A 145  LEU A 146  0                                        
SHEET    2 AA4 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         0.96                     
SITE     1 AC1  4 ARG A 191  ARG A 194  TYR A 233  HOH A 507                    
SITE     1 AC2 15 GLY A  34  GLY A  37  VAL A  39  ALA A  52                    
SITE     2 AC2 15 LYS A  54  GLN A 105  ASP A 106  MET A 108                    
SITE     3 AC2 15 GLU A 109  ASP A 111  LYS A 114  SER A 153                    
SITE     4 AC2 15 LEU A 156  ASP A 167  HOH A 560                               
CRYST1   48.910   71.340   61.160  90.00 111.05  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      0.020446  0.000000  0.007869        0.00000                         
SCALE2      0.000000  0.014017  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017520        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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