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Database: PDB
Entry: 4H71
LinkDB: 4H71
Original site: 4H71 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       19-SEP-12   4H71              
TITLE     HUMAN PLK1-PBD IN COMPLEX WITH POLOXIME ((E)-4-(HYDROXYIMINO)-2-      
TITLE    2 ISOPROPYL-5-METHYLCYCLOHEXA-2,5-DIENONE)                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE PLK1;                      
COMPND   3 CHAIN: B, A;                                                         
COMPND   4 FRAGMENT: UNP RESIDUES 367-603;                                      
COMPND   5 SYNONYM: POLO-LIKE KINASE 1, PLK-1, SERINE/THREONINE-PROTEIN KINASE  
COMPND   6 13, STPK13;                                                          
COMPND   7 EC: 2.7.11.21;                                                       
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: PLK1, PLK;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET21                                     
KEYWDS    KINASE, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Z.YIN,P.H.REHSE                                                       
REVDAT   2   06-MAR-13 4H71    1       JRNL                                     
REVDAT   1   03-OCT-12 4H71    0                                                
SPRSDE     03-OCT-12 4H71      3MHN                                             
JRNL        AUTH   Z.YIN,Y.SONG,P.H.REHSE                                       
JRNL        TITL   THYMOQUINONE BLOCKS PSER/PTHR RECOGNITION BY PLK1 POLO-BOX   
JRNL        TITL 2 DOMAIN AS A PHOSPHATE MIMIC                                  
JRNL        REF    ACS CHEM.BIOL.                V.   8   303 2013              
JRNL        REFN                   ISSN 1554-8929                               
JRNL        PMID   23135290                                                     
JRNL        DOI    10.1021/CB3004379                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.93 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0110                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.93                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 33.18                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 92.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 30195                          
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) : 0.191                           
REMARK   3   R VALUE            (WORKING SET) : 0.188                           
REMARK   3   FREE R VALUE                     : 0.237                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1603                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.93                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.98                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2264                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 93.90                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2160                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 123                          
REMARK   3   BIN FREE R VALUE                    : 0.2720                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3501                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 19                                      
REMARK   3   SOLVENT ATOMS            : 318                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 19.51                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.05000                                             
REMARK   3    B22 (A**2) : -0.01000                                             
REMARK   3    B33 (A**2) : 0.06000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.02000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.193         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.170         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.102         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.419         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.944                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.913                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3593 ; 0.011 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  4860 ; 1.219 ; 1.973       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   434 ; 5.887 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   163 ;29.473 ;23.006       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   622 ;15.157 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    28 ;22.313 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   540 ; 0.084 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2689 ; 0.005 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  2177 ; 0.752 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  3498 ; 1.413 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1416 ; 2.067 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1362 ; 3.314 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 4H71 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 26-SEP-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB075099.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 28-JAN-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6                                  
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRF                               
REMARK 200  BEAMLINE                       : BL17U                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.98                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RAYONIX MX-225                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 31826                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.930                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 34.250                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.3                               
REMARK 200  DATA REDUNDANCY                : 3.200                              
REMARK 200  R MERGE                    (I) : 0.06200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.93                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.98                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.13500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 8.900                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 1UMW                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.97                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.12                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.4M SODIUM POTASSIUM TARTRATE, 50MM     
REMARK 280  MES (PH 6.5), 100MM HEPES PH 6.0, VAPOR DIFFUSION, HANGING DROP,    
REMARK 280  TEMPERATURE 291K                                                    
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       51.37500            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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: B                                     
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
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     SER B   364                                                      
REMARK 465     ASN B   365                                                      
REMARK 465     ALA B   366                                                      
REMARK 465     GLY B   367                                                      
REMARK 465     GLU B   368                                                      
REMARK 465     VAL B   369                                                      
REMARK 465     VAL B   370                                                      
REMARK 465     ASP B   371                                                      
REMARK 465     GLU B   501                                                      
REMARK 465     GLY B   502                                                      
REMARK 465     ASP B   503                                                      
REMARK 465     GLU B   504                                                      
REMARK 465     LEU B   505                                                      
REMARK 465     ALA B   506                                                      
REMARK 465     ARG B   594                                                      
REMARK 465     SER B   595                                                      
REMARK 465     ALA B   596                                                      
REMARK 465     SER B   597                                                      
REMARK 465     ASN B   598                                                      
REMARK 465     ARG B   599                                                      
REMARK 465     LEU B   600                                                      
REMARK 465     LYS B   601                                                      
REMARK 465     ALA B   602                                                      
REMARK 465     SER B   603                                                      
REMARK 465     SER A   364                                                      
REMARK 465     ASN A   365                                                      
REMARK 465     ALA A   366                                                      
REMARK 465     GLY A   367                                                      
REMARK 465     GLU A   368                                                      
REMARK 465     VAL A   369                                                      
REMARK 465     VAL A   370                                                      
REMARK 465     GLY A   502                                                      
REMARK 465     ARG A   594                                                      
REMARK 465     SER A   595                                                      
REMARK 465     ALA A   596                                                      
REMARK 465     SER A   597                                                      
REMARK 465     ASN A   598                                                      
REMARK 465     ARG A   599                                                      
REMARK 465     LEU A   600                                                      
REMARK 465     LYS A   601                                                      
REMARK 465     ALA A   602                                                      
REMARK 465     SER A   603                                                      
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     ARG B 456    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ASP B 457    CB   CG   OD1  OD2                                  
REMARK 470     ASN B 496    CB   CG   OD1  ND2                                  
REMARK 470     ARG B 518    CB   CG   CD   NE   CZ   NH1  NH2                   
REMARK 470     GLN B 536    CB   CG   CD   OE1  NE2                             
REMARK 470     LYS B 556    CB   CG   CD   CE   NZ                              
REMARK 470     ARG B 557    CZ   NH1  NH2                                       
REMARK 470     LYS B 574    CG   CD   CE   NZ                                   
REMARK 470     SER A 375    OG                                                  
REMARK 470     GLN A 379    CG   CD   OE1  NE2                                  
REMARK 470     ASP A 503    CG   OD1  OD2                                       
REMARK 470     GLU A 504    CG   CD   OE1  OE2                                  
REMARK 470     ARG A 518    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN A 536    CG   CD   OE1  NE2                                  
REMARK 470     LYS A 574    CG   CD   CE   NZ                                   
REMARK 470     SER A 593    C    O                                              
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    LYS B 388       64.79     39.67                                   
REMARK 500    ASN B 430       -2.47     79.13                                   
REMARK 500    ASP B 449      -39.75   -135.92                                   
REMARK 500    ASN B 496       79.92   -101.56                                   
REMARK 500    LYS A 420      -43.73   -130.47                                   
REMARK 500    ASP A 449      -35.71   -138.94                                   
REMARK 500    HIS A 538       14.52     59.73                                   
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 GOL A 701                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PXE A 702                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4H5X   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN, DIFFERENT LIGANDS                                  
REMARK 900 RELATED ID: 4H70   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN, DIFFERENT LIGANDS                                  
DBREF  4H71 B  367   603  UNP    P53350   PLK1_HUMAN     367    603             
DBREF  4H71 A  367   603  UNP    P53350   PLK1_HUMAN     367    603             
SEQADV 4H71 SER B  364  UNP  P53350              EXPRESSION TAG                 
SEQADV 4H71 ASN B  365  UNP  P53350              EXPRESSION TAG                 
SEQADV 4H71 ALA B  366  UNP  P53350              EXPRESSION TAG                 
SEQADV 4H71 SER A  364  UNP  P53350              EXPRESSION TAG                 
SEQADV 4H71 ASN A  365  UNP  P53350              EXPRESSION TAG                 
SEQADV 4H71 ALA A  366  UNP  P53350              EXPRESSION TAG                 
SEQRES   1 B  240  SER ASN ALA GLY GLU VAL VAL ASP CYS HIS LEU SER ASP          
SEQRES   2 B  240  MET LEU GLN GLN LEU HIS SER VAL ASN ALA SER LYS PRO          
SEQRES   3 B  240  SER GLU ARG GLY LEU VAL ARG GLN GLU GLU ALA GLU ASP          
SEQRES   4 B  240  PRO ALA CYS ILE PRO ILE PHE TRP VAL SER LYS TRP VAL          
SEQRES   5 B  240  ASP TYR SER ASP LYS TYR GLY LEU GLY TYR GLN LEU CYS          
SEQRES   6 B  240  ASP ASN SER VAL GLY VAL LEU PHE ASN ASP SER THR ARG          
SEQRES   7 B  240  LEU ILE LEU TYR ASN ASP GLY ASP SER LEU GLN TYR ILE          
SEQRES   8 B  240  GLU ARG ASP GLY THR GLU SER TYR LEU THR VAL SER SER          
SEQRES   9 B  240  HIS PRO ASN SER LEU MET LYS LYS ILE THR LEU LEU LYS          
SEQRES  10 B  240  TYR PHE ARG ASN TYR MET SER GLU HIS LEU LEU LYS ALA          
SEQRES  11 B  240  GLY ALA ASN ILE THR PRO ARG GLU GLY ASP GLU LEU ALA          
SEQRES  12 B  240  ARG LEU PRO TYR LEU ARG THR TRP PHE ARG THR ARG SER          
SEQRES  13 B  240  ALA ILE ILE LEU HIS LEU SER ASN GLY SER VAL GLN ILE          
SEQRES  14 B  240  ASN PHE PHE GLN ASP HIS THR LYS LEU ILE LEU CYS PRO          
SEQRES  15 B  240  LEU MET ALA ALA VAL THR TYR ILE ASP GLU LYS ARG ASP          
SEQRES  16 B  240  PHE ARG THR TYR ARG LEU SER LEU LEU GLU GLU TYR GLY          
SEQRES  17 B  240  CYS CYS LYS GLU LEU ALA SER ARG LEU ARG TYR ALA ARG          
SEQRES  18 B  240  THR MET VAL ASP LYS LEU LEU SER SER ARG SER ALA SER          
SEQRES  19 B  240  ASN ARG LEU LYS ALA SER                                      
SEQRES   1 A  240  SER ASN ALA GLY GLU VAL VAL ASP CYS HIS LEU SER ASP          
SEQRES   2 A  240  MET LEU GLN GLN LEU HIS SER VAL ASN ALA SER LYS PRO          
SEQRES   3 A  240  SER GLU ARG GLY LEU VAL ARG GLN GLU GLU ALA GLU ASP          
SEQRES   4 A  240  PRO ALA CYS ILE PRO ILE PHE TRP VAL SER LYS TRP VAL          
SEQRES   5 A  240  ASP TYR SER ASP LYS TYR GLY LEU GLY TYR GLN LEU CYS          
SEQRES   6 A  240  ASP ASN SER VAL GLY VAL LEU PHE ASN ASP SER THR ARG          
SEQRES   7 A  240  LEU ILE LEU TYR ASN ASP GLY ASP SER LEU GLN TYR ILE          
SEQRES   8 A  240  GLU ARG ASP GLY THR GLU SER TYR LEU THR VAL SER SER          
SEQRES   9 A  240  HIS PRO ASN SER LEU MET LYS LYS ILE THR LEU LEU LYS          
SEQRES  10 A  240  TYR PHE ARG ASN TYR MET SER GLU HIS LEU LEU LYS ALA          
SEQRES  11 A  240  GLY ALA ASN ILE THR PRO ARG GLU GLY ASP GLU LEU ALA          
SEQRES  12 A  240  ARG LEU PRO TYR LEU ARG THR TRP PHE ARG THR ARG SER          
SEQRES  13 A  240  ALA ILE ILE LEU HIS LEU SER ASN GLY SER VAL GLN ILE          
SEQRES  14 A  240  ASN PHE PHE GLN ASP HIS THR LYS LEU ILE LEU CYS PRO          
SEQRES  15 A  240  LEU MET ALA ALA VAL THR TYR ILE ASP GLU LYS ARG ASP          
SEQRES  16 A  240  PHE ARG THR TYR ARG LEU SER LEU LEU GLU GLU TYR GLY          
SEQRES  17 A  240  CYS CYS LYS GLU LEU ALA SER ARG LEU ARG TYR ALA ARG          
SEQRES  18 A  240  THR MET VAL ASP LYS LEU LEU SER SER ARG SER ALA SER          
SEQRES  19 A  240  ASN ARG LEU LYS ALA SER                                      
HET    GOL  A 701       6                                                       
HET    PXE  A 702      13                                                       
HETNAM     GOL GLYCEROL                                                         
HETNAM     PXE 2-METHYL-5-(1-METHYLETHYL)CYCLOHEXA-2,5-DIENE-1,4-DIONE          
HETNAM   2 PXE  1-OXIME                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
HETSYN     PXE (E)-4-(HYDROXYIMINO)-2-ISOPROPYL-5-METHYLCYCLOHEXA-2,5-          
HETSYN   2 PXE  DIENONE                                                         
FORMUL   3  GOL    C3 H8 O3                                                     
FORMUL   4  PXE    C10 H13 N O2                                                 
FORMUL   5  HOH   *318(H2 O)                                                    
HELIX    1   1 CYS B  372  SER B  387  1                                  16    
HELIX    2   2 LYS B  388  ARG B  392  5                                   5    
HELIX    3   3 ARG B  396  GLU B  401  5                                   6    
HELIX    4   4 ASP B  402  ILE B  406  5                                   5    
HELIX    5   5 SER B  466  HIS B  468  5                                   3    
HELIX    6   6 PRO B  469  SER B  471  5                                   3    
HELIX    7   7 LEU B  472  LEU B  490  1                                  19    
HELIX    8   8 LEU B  564  GLY B  571  1                                   8    
HELIX    9   9 CYS B  573  SER B  593  1                                  21    
HELIX   10  10 CYS A  372  SER A  387  1                                  16    
HELIX   11  11 ARG A  396  GLU A  401  5                                   6    
HELIX   12  12 ASP A  402  ILE A  406  5                                   5    
HELIX   13  13 PRO A  469  SER A  471  5                                   3    
HELIX   14  14 LEU A  472  LEU A  490  1                                  19    
HELIX   15  15 LEU A  564  GLY A  571  1                                   8    
HELIX   16  16 CYS A  573  SER A  593  1                                  21    
SHEET    1   A 6 VAL B 411  TYR B 417  0                                        
SHEET    2   A 6 GLY B 422  LEU B 427 -1  O  GLY B 424   N  VAL B 415           
SHEET    3   A 6 VAL B 432  PHE B 436 -1  O  GLY B 433   N  TYR B 425           
SHEET    4   A 6 ARG B 441  LEU B 444 -1  O  LEU B 444   N  VAL B 432           
SHEET    5   A 6 SER B 450  ILE B 454 -1  O  ILE B 454   N  ARG B 441           
SHEET    6   A 6 GLU B 460  THR B 464 -1  O  LEU B 463   N  LEU B 451           
SHEET    1   B 6 LEU B 511  ARG B 516  0                                        
SHEET    2   B 6 ALA B 520  LEU B 525 -1  O  ILE B 522   N  PHE B 515           
SHEET    3   B 6 VAL B 530  PHE B 534 -1  O  GLN B 531   N  LEU B 523           
SHEET    4   B 6 LYS B 540  CYS B 544 -1  O  LEU B 543   N  VAL B 530           
SHEET    5   B 6 ALA B 549  ILE B 553 -1  O  ILE B 553   N  LYS B 540           
SHEET    6   B 6 PHE B 559  ARG B 563 -1  O  TYR B 562   N  VAL B 550           
SHEET    1   C 6 VAL A 411  ASP A 416  0                                        
SHEET    2   C 6 GLY A 422  LEU A 427 -1  O  GLY A 424   N  VAL A 415           
SHEET    3   C 6 VAL A 432  PHE A 436 -1  O  GLY A 433   N  TYR A 425           
SHEET    4   C 6 ARG A 441  LEU A 444 -1  O  LEU A 444   N  VAL A 432           
SHEET    5   C 6 SER A 450  ILE A 454 -1  O  ILE A 454   N  ARG A 441           
SHEET    6   C 6 GLU A 460  THR A 464 -1  O  LEU A 463   N  LEU A 451           
SHEET    1   D 6 LEU A 511  ARG A 516  0                                        
SHEET    2   D 6 ALA A 520  LEU A 525 -1  O  HIS A 524   N  THR A 513           
SHEET    3   D 6 VAL A 530  PHE A 534 -1  O  GLN A 531   N  LEU A 523           
SHEET    4   D 6 LYS A 540  CYS A 544 -1  O  LEU A 543   N  VAL A 530           
SHEET    5   D 6 ALA A 549  ILE A 553 -1  O  ILE A 553   N  LYS A 540           
SHEET    6   D 6 PHE A 559  ARG A 563 -1  O  TYR A 562   N  VAL A 550           
SITE     1 AC1  5 LYS A 413  TRP A 414  GLU A 460  PXE A 702                    
SITE     2 AC1  5 HOH A 834                                                     
SITE     1 AC2 13 SER A 412  LEU A 491  LYS A 492  ALA A 493                    
SITE     2 AC2 13 ARG A 507  HIS A 538  LYS A 540  ARG A 557                    
SITE     3 AC2 13 GOL A 701  HOH A 802  HOH A 808  HOH A 826                    
SITE     4 AC2 13 HOH A 834                                                     
CRYST1   33.260  102.750   68.490  90.00  93.85  90.00 P 1 21 1      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      0.030066  0.000000  0.002023        0.00000                         
SCALE2      0.000000  0.009732  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014634        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system