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Database: PDB
Entry: 5BUI
LinkDB: 5BUI
Original site: 5BUI 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       03-JUN-15   5BUI              
TITLE     ERK2 COMPLEXED WITH 2-PYRIDIYL TETRAHYDROAZAINDAZOLE                  
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 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PDEST1                                    
KEYWDS    ERK2, MITOGEN-ACTIVATED PROTEIN KINASE 1, ATP-INHIBITOR, TRANSFERASE- 
KEYWDS   2 TRANSFERASE INHIBITOR COMPLEX                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.R.BELLAMACINA,W.SHU,D.E.BUSSIERE,J.T.BAGDANOFF                      
REVDAT   2   12-AUG-15 5BUI    1       SOURCE JRNL                              
REVDAT   1   15-JUL-15 5BUI    0                                                
JRNL        AUTH   J.T.BAGDANOFF,R.JAIN,W.HAN,D.POON,P.S.LEE,C.BELLAMACINA,     
JRNL        AUTH 2 M.LINDVALL                                                   
JRNL        TITL   LIGAND EFFICIENT TETRAHYDRO-PYRAZOLOPYRIDINES AS INHIBITORS  
JRNL        TITL 2 OF ERK2 KINASE.                                              
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  25  3626 2015              
JRNL        REFN                   ESSN 1464-3405                               
JRNL        PMID   26144345                                                     
JRNL        DOI    10.1016/J.BMCL.2015.06.063                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.12 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.2                                        
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) : 2.12                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 22.70                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 21324                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD           : FREE R-VALUE                   
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3   R VALUE     (WORKING + TEST SET)  : 0.172                          
REMARK   3   R VALUE            (WORKING SET)  : 0.169                          
REMARK   3   FREE R VALUE                      : 0.222                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.140                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1095                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : NULL                     
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.12                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.22                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 96.76                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : NULL                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : NULL                     
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2733                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1897                   
REMARK   3   BIN FREE R VALUE                        : 0.2588                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.63                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 154                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2743                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 23                                      
REMARK   3   SOLVENT ATOMS            : 296                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 32.17                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.81                          
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : NULL                
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.237               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.186               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.210               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.180               
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      : NULL                          
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : NULL                          
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : NULL   ; NULL   ; NULL                
REMARK   3    BOND ANGLES               : NULL   ; NULL   ; NULL                
REMARK   3    TORSION ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    TRIGONAL CARBON PLANES    : NULL   ; NULL   ; NULL                
REMARK   3    GENERAL PLANES            : NULL   ; NULL   ; NULL                
REMARK   3    ISOTROPIC THERMAL FACTORS : NULL   ; NULL   ; NULL                
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   : NULL   ; NULL   ; NULL                
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   : NULL   ; NULL   ; NULL                
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : NULL                     
REMARK   3    BOND ANGLES                  (DEGREES) : NULL                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : NULL                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : NULL                     
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|9 - A|356 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   -6.2518   -3.5743   20.3778           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0477 T22:   -0.0577                                    
REMARK   3     T33:   -0.0487 T12:    0.0144                                    
REMARK   3     T13:    0.0374 T23:    0.0187                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6941 L22:    0.3711                                    
REMARK   3     L33:    1.4790 L12:    0.1707                                    
REMARK   3     L13:    0.2083 L23:    0.1044                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0033 S12:    0.1017 S13:    0.0555                     
REMARK   3     S21:    0.0896 S22:   -0.0507 S23:    0.0645                     
REMARK   3     S31:    0.1662 S32:    0.0827 S33:    0.0540                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5BUI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-JUN-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000210551.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 07-SEP-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : NULL                               
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) : 1.0                                
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 : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21369                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.120                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 45.910                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.3                               
REMARK 200  DATA REDUNDANCY                : 4.300                              
REMARK 200  R MERGE                    (I) : 0.06800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.12                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.23                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.37200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.500                              
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: 2OJG                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.58                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.26                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: RESERVOIR SOLUTION : 200MM CALCIUM       
REMARK 280  ACETATE; 20% PEG3350 PROTEIN SOLUTION : 20.7MG/ML IN 20MM TRIS      
REMARK 280  PH 7.5, 150MM NACL,1MM TCEP(NO GLYCEROL) FORMATION METHOD : CO-     
REMARK 280  CRYSTALLIZATION PROTOCOL : COMPOUND (NVP-LLG040) WAS INCUBATED      
REMARK 280  WITH THE PROTEIN AT 1MM FINAL CONCENTRATION BEFORE SETUP. EQUAL     
REMARK 280  VOLUMES OF PROTEIN AND CRYSTALLANT WERE ADDED TO COVERSLIP          
REMARK 280  METHOD: VAPOR DIFFUSION - HANGING DROP TEMPERATURE: 291.0 CRYO      
REMARK 280  PROTOCOL: MOTHER LIQUOR (200MM CALCIUM ACETATE; 20% PEG3350) +      
REMARK 280  20% GLYCEROL, VAPOR DIFFUSION, HANGING DROP                         
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       21.91500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       60.03000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.62500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       60.03000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       21.91500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.62500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 110 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 16240 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -6.0 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     GLY A    -2                                                      
REMARK 465     PRO A    -1                                                      
REMARK 465     ALA A     0                                                      
REMARK 465     ALA A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     ALA A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     GLY A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     HIS A   178                                                      
REMARK 465     THR A   179                                                      
REMARK 465     GLY A   180                                                      
REMARK 465     PHE A   181                                                      
REMARK 465     LEU A   182                                                      
REMARK 465     THR A   183                                                      
REMARK 465     GLU A   184                                                      
REMARK 465     TYR A   185                                                      
REMARK 465     VAL A   186                                                      
REMARK 465     ALA A   187                                                      
REMARK 465     ARG A   357                                                      
REMARK 465     SER A   358                                                      
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  10    CG   CD   OE1  OE2                                  
REMARK 470     ARG A  77    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 229    CD   CE   NZ                                        
REMARK 470     ASN A 251    CG   OD1  ND2                                       
REMARK 470     LYS A 328    CG   CD   CE   NZ                                   
REMARK 470     ASP A 330    CG   OD1  OD2                                       
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 146       -7.59     75.84                                   
REMARK 500    ASP A 147       39.57   -141.67                                   
REMARK 500    ASP A 165       80.02     65.05                                   
REMARK 500    ASP A 173       88.35   -153.35                                   
REMARK 500    LEU A 198      -59.71   -120.80                                   
REMARK 500    LEU A 292       56.64    -96.50                                   
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 796        DISTANCE =  6.06 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NI A 401  NI                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 176   ND1                                                    
REMARK 620 2 HIS A 123   NE2  86.4                                              
REMARK 620 3 CYS A 159   SG   87.8   4.5                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NI A 401                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 4V9 A 402                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5BUE   RELATED DB: PDB                                   
REMARK 900 5BUE CONTAINS THE SAME PROTEIN WITH A DIFFERENT LIGAND               
REMARK 900 RELATED ID: 5BUJ   RELATED DB: PDB                                   
REMARK 900 5BUJ CONTAINS THE SAME PROTEIN WITH A DIFFERENT LIGAND               
DBREF  5BUI A    0   358  UNP    P28482   MK01_HUMAN       2    360             
SEQADV 5BUI GLY A   -2  UNP  P28482              EXPRESSION TAG                 
SEQADV 5BUI PRO A   -1  UNP  P28482              EXPRESSION TAG                 
SEQRES   1 A  361  GLY PRO ALA ALA ALA ALA ALA ALA GLY ALA GLY PRO GLU          
SEQRES   2 A  361  MET VAL ARG GLY GLN VAL PHE ASP VAL GLY PRO ARG TYR          
SEQRES   3 A  361  THR ASN LEU SER TYR ILE GLY GLU GLY ALA TYR GLY MET          
SEQRES   4 A  361  VAL CYS SER ALA TYR ASP ASN VAL ASN LYS VAL ARG VAL          
SEQRES   5 A  361  ALA ILE LYS LYS ILE SER PRO PHE GLU HIS GLN THR TYR          
SEQRES   6 A  361  CYS GLN ARG THR LEU ARG GLU ILE LYS ILE LEU LEU ARG          
SEQRES   7 A  361  PHE ARG HIS GLU ASN ILE ILE GLY ILE ASN ASP ILE ILE          
SEQRES   8 A  361  ARG ALA PRO THR ILE GLU GLN MET LYS ASP VAL TYR ILE          
SEQRES   9 A  361  VAL GLN ASP LEU MET GLU THR ASP LEU TYR LYS LEU LEU          
SEQRES  10 A  361  LYS THR GLN HIS LEU SER ASN ASP HIS ILE CYS TYR PHE          
SEQRES  11 A  361  LEU TYR GLN ILE LEU ARG GLY LEU LYS TYR ILE HIS SER          
SEQRES  12 A  361  ALA ASN VAL LEU HIS ARG ASP LEU LYS PRO SER ASN LEU          
SEQRES  13 A  361  LEU LEU ASN THR THR CYS ASP LEU LYS ILE CYS ASP PHE          
SEQRES  14 A  361  GLY LEU ALA ARG VAL ALA ASP PRO ASP HIS ASP HIS THR          
SEQRES  15 A  361  GLY PHE LEU THR GLU TYR VAL ALA THR ARG TRP TYR ARG          
SEQRES  16 A  361  ALA PRO GLU ILE MET LEU ASN SER LYS GLY TYR THR LYS          
SEQRES  17 A  361  SER ILE ASP ILE TRP SER VAL GLY CYS ILE LEU ALA GLU          
SEQRES  18 A  361  MET LEU SER ASN ARG PRO ILE PHE PRO GLY LYS HIS TYR          
SEQRES  19 A  361  LEU ASP GLN LEU ASN HIS ILE LEU GLY ILE LEU GLY SER          
SEQRES  20 A  361  PRO SER GLN GLU ASP LEU ASN CYS ILE ILE ASN LEU LYS          
SEQRES  21 A  361  ALA ARG ASN TYR LEU LEU SER LEU PRO HIS LYS ASN LYS          
SEQRES  22 A  361  VAL PRO TRP ASN ARG LEU PHE PRO ASN ALA ASP SER LYS          
SEQRES  23 A  361  ALA LEU ASP LEU LEU ASP LYS MET LEU THR PHE ASN PRO          
SEQRES  24 A  361  HIS LYS ARG ILE GLU VAL GLU GLN ALA LEU ALA HIS PRO          
SEQRES  25 A  361  TYR LEU GLU GLN TYR TYR ASP PRO SER ASP GLU PRO ILE          
SEQRES  26 A  361  ALA GLU ALA PRO PHE LYS PHE ASP MET GLU LEU ASP ASP          
SEQRES  27 A  361  LEU PRO LYS GLU LYS LEU LYS GLU LEU ILE PHE GLU GLU          
SEQRES  28 A  361  THR ALA ARG PHE GLN PRO GLY TYR ARG SER                      
HET     NI  A 401       1                                                       
HET    4V9  A 402      22                                                       
HETNAM      NI NICKEL (II) ION                                                  
HETNAM     4V9 3-(4-FLUOROPHENYL)-5-(PYRIDIN-2-YL)-4,5,6,7-TETRAHYDRO-          
HETNAM   2 4V9  2H-PYRAZOLO[4,3-C]PYRIDINE                                      
FORMUL   2   NI    NI 2+                                                        
FORMUL   3  4V9    C17 H15 F N4                                                 
FORMUL   4  HOH   *296(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 ALA A  193  LEU A  198  1                                   6    
HELIX    6 AA6 LYS A  205  ASN A  222  1                                  18    
HELIX    7 AA7 HIS A  230  GLY A  243  1                                  14    
HELIX    8 AA8 SER A  246  ASN A  251  1                                   6    
HELIX    9 AA9 ASN A  255  LEU A  265  1                                  11    
HELIX   10 AB1 PRO A  272  PHE A  277  1                                   6    
HELIX   11 AB2 ASP A  281  LEU A  292  1                                  12    
HELIX   12 AB3 ASN A  295  ARG A  299  5                                   5    
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 GLU A  332  LEU A  336  5                                   5    
HELIX   17 AB8 PRO A  337  THR A  349  1                                  13    
HELIX   18 AB9 ALA A  350  GLN A  353  5                                   4    
SHEET    1 AA1 2 GLU A  10  VAL A  12  0                                        
SHEET    2 AA1 2 GLN A  15  PHE A  17 -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  TYR A  41   N  THR A  24           
SHEET    3 AA2 5 VAL A  47  ILE A  54 -1  O  ILE A  51   N  CYS A  38           
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  ILE A  88   O  TYR A 100           
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         ND1 HIS A 176                NI    NI A 401     1555   1555  2.35  
LINK         NE2 HIS A 123                NI    NI A 401     1555   1455  1.94  
LINK         SG  CYS A 159                NI    NI A 401     1555   1455  2.30  
CISPEP   1 GLY A   20    PRO A   21          0         5.14                     
SITE     1 AC1  4 HIS A 123  CYS A 159  HIS A 176  HOH A 678                    
SITE     1 AC2 12 TYR A  34  ALA A  50  GLN A 103  ASP A 104                    
SITE     2 AC2 12 MET A 106  GLU A 107  THR A 108  ASP A 109                    
SITE     3 AC2 12 LYS A 112  LEU A 154  ASP A 165  HOH A 528                    
CRYST1   43.830   71.250  120.060  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      0.022815  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.014035  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008329        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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