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Database: PDB
Entry: 4E9D
LinkDB: 4E9D
Original site: 4E9D 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       21-MAR-12   4E9D              
TITLE     THE STRUCTURE OF THE POLO-BOX DOMAIN (PBD) OF POLO-LIKE KINASE 1      
TITLE    2 (PLK1) IN COMPLEX WITH 3-(1-BENZOTHIOPHEN-2-YL)PROPANOYL-DERIVATIZED 
TITLE    3 DPPLHSPTA PEPTIDE                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE PLK1;                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: POLO-LIKE KINASE 1, PLK-1, SERINE/THREONINE-PROTEIN KINASE  
COMPND   5 13, STPK13;                                                          
COMPND   6 EC: 2.7.11.21;                                                       
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: 3-(1-BENZOTHIOPHEN-2-YL)PROPANOYL-DERIVATIZED DPPLHSPTA    
COMPND  10 PEPTIDE;                                                             
COMPND  11 CHAIN: E;                                                            
COMPND  12 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 MOL_ID: 2;                                                           
SOURCE   9 SYNTHETIC: YES;                                                      
SOURCE  10 OTHER_DETAILS: SOLID PHASE PEPTIDE SYNTHESIS                         
KEYWDS    SERINE/THREONINE KINASE, TRANSFERASE, PHOSPHOPROTEIN BINDING DOMAIN,  
KEYWDS   2 TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.SLEDZ,M.HYVONEN,S.LANG,C.J.STUBBS,C.ABELL                           
REVDAT   2   17-OCT-12 4E9D    1       JRNL                                     
REVDAT   1   10-OCT-12 4E9D    0                                                
JRNL        AUTH   S.LANG,C.J.STUBBS,C.ABELL                                    
JRNL        TITL   HIGH-THROUGHPUT INTERROGATION OF LIGAND BINDING MODE USING A 
JRNL        TITL 2 FLUORESCENCE-BASED ASSAY.                                    
JRNL        REF    ANGEW.CHEM.INT.ED.ENGL.       V.  51  7680 2012              
JRNL        REFN                   ISSN 1433-7851                               
JRNL        PMID   22730171                                                     
JRNL        DOI    10.1002/ANIE.201202660                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.75 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0109                                      
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) : 2.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.29                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 5084                           
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) : 0.270                           
REMARK   3   R VALUE            (WORKING SET) : 0.267                           
REMARK   3   FREE R VALUE                     : 0.330                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.600                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 246                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.75                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.82                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 371                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 95.12                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.4140                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 19                           
REMARK   3   BIN FREE R VALUE                    : 0.4250                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1833                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 6                                       
REMARK   3   SOLVENT ATOMS            : 32                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 12.78                          
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): NULL          
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.570         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): NULL          
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): NULL          
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.849                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.751                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1881 ; 0.026 ; 0.021       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2557 ; 2.765 ; 1.994       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   226 ; 4.980 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    82 ;34.125 ;23.293       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   309 ;16.286 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    13 ;11.497 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   287 ; 0.173 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1399 ; 0.004 ; 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):  1143 ; 0.446 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1832 ; 0.249 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   738 ; 0.285 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   714 ; 0.502 ; 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: NULL                                      
REMARK   4                                                                      
REMARK   4 4E9D COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-MAR-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB071333.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-MAR-11                          
REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : BRUKER AXS MICROSTAR               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : NULL                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : BRUKER PLATINUM 135                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : PROTEUM                            
REMARK 200  DATA SCALING SOFTWARE          : PROTEUM                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 5422                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.750                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 46.290                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.2                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: 3P2Z                         
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.82                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.01                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M SODIUM ACETATE, 1.0 M LICL, 30%    
REMARK 280  PEG 6000, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,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                                                                      
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1310 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 11370 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -9.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, E                                  
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 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400                                                                      
REMARK 400 THE 3-(1-BENZOTHIOPHEN-2-YL)PROPANOYL-DERIVATIZED DPPLHSPTA PEPTIDE  
REMARK 400 IS PEPTIDE-LIKE, A MEMBER OF ENZYME INHIBITOR CLASS.                 
REMARK 400                                                                      
REMARK 400  GROUP: 1                                                            
REMARK 400   NAME: 3-(1-BENZOTHIOPHEN-2-YL)PROPANOYL-DERIVATIZED DPPLHSPTA      
REMARK 400         PEPTIDE                                                      
REMARK 400   CHAIN: E                                                           
REMARK 400   COMPONENT_1: PEPTIDE LIKE POLYMER                                  
REMARK 400   DESCRIPTION: NULL                                                  
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   363                                                      
REMARK 465     PRO A   364                                                      
REMARK 465     LEU A   365                                                      
REMARK 465     GLY A   366                                                      
REMARK 465     SER A   367                                                      
REMARK 465     PRO A   368                                                      
REMARK 465     GLU A   369                                                      
REMARK 465     PHE A   370                                                      
REMARK 465     ASP A   371                                                      
REMARK 465     CYS A   372                                                      
REMARK 465     NH2 E    10                                                      
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 398    CG   CD   OE1  OE2                                  
REMARK 470     ARG A 456    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     SER A 467    OG                                                  
REMARK 470     HIS A 468    CG   ND1  CD2  CE1  NE2                             
REMARK 470     ASN A 470    CG   OD1  ND2                                       
REMARK 470     LYS A 474    CD   CE   NZ                                        
REMARK 470     GLU A 504    CG   CD   OE1  OE2                                  
REMARK 470     ARG A 507    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG A 512    NE   CZ   NH1  NH2                                  
REMARK 470     ARG A 518    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 556    CG   CD   CE   NZ                                   
REMARK 470     LYS A 574    CG   CD   CE   NZ                                   
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    TYR A 417   CE2   TYR A 417   CD2    -0.092                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ASP A 416   CB  -  CG  -  OD1 ANGL. DEV. =   6.4 DEGREES          
REMARK 500    PRO E   3   C   -  N   -  CA  ANGL. DEV. =   9.0 DEGREES          
REMARK 500    PRO E   3   O   -  C   -  N   ANGL. DEV. =  16.3 DEGREES          
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    LYS A 388       78.58     54.43                                   
REMARK 500    ASP A 402       86.22   -157.84                                   
REMARK 500    TYR A 417       37.11   -146.26                                   
REMARK 500    LYS A 420      -49.01   -143.49                                   
REMARK 500    ASN A 430       -0.91     70.99                                   
REMARK 500    ASP A 449      -37.62   -141.46                                   
REMARK 500    ARG A 456       43.09    -81.67                                   
REMARK 500    ASP A 457       -7.27   -162.74                                   
REMARK 500    ALA A 548       79.88     45.23                                   
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 719        DISTANCE =  5.45 ANGSTROMS                       
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 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN E OF 3-(1-BENZOTHIOPHEN-    
REMARK 800  2-YL)PROPANOYL-DERIVATIZED DPPLHSPTA PEPTIDE                        
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4E9C   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4E67   RELATED DB: PDB                                   
DBREF  4E9D A  371   594  UNP    P53350   PLK1_HUMAN     371    594             
DBREF  4E9D E    1    10  PDB    4E9D     4E9D             1     10             
SEQADV 4E9D GLY A  363  UNP  P53350              EXPRESSION TAG                 
SEQADV 4E9D PRO A  364  UNP  P53350              EXPRESSION TAG                 
SEQADV 4E9D LEU A  365  UNP  P53350              EXPRESSION TAG                 
SEQADV 4E9D GLY A  366  UNP  P53350              EXPRESSION TAG                 
SEQADV 4E9D SER A  367  UNP  P53350              EXPRESSION TAG                 
SEQADV 4E9D PRO A  368  UNP  P53350              EXPRESSION TAG                 
SEQADV 4E9D GLU A  369  UNP  P53350              EXPRESSION TAG                 
SEQADV 4E9D PHE A  370  UNP  P53350              EXPRESSION TAG                 
SEQRES   1 A  232  GLY PRO LEU GLY SER PRO GLU PHE ASP CYS HIS LEU SER          
SEQRES   2 A  232  ASP MET LEU GLN GLN LEU HIS SER VAL ASN ALA SER LYS          
SEQRES   3 A  232  PRO SER GLU ARG GLY LEU VAL ARG GLN GLU GLU ALA GLU          
SEQRES   4 A  232  ASP PRO ALA CYS ILE PRO ILE PHE TRP VAL SER LYS TRP          
SEQRES   5 A  232  VAL ASP TYR SER ASP LYS TYR GLY LEU GLY TYR GLN LEU          
SEQRES   6 A  232  CYS ASP ASN SER VAL GLY VAL LEU PHE ASN ASP SER THR          
SEQRES   7 A  232  ARG LEU ILE LEU TYR ASN ASP GLY ASP SER LEU GLN TYR          
SEQRES   8 A  232  ILE GLU ARG ASP GLY THR GLU SER TYR LEU THR VAL SER          
SEQRES   9 A  232  SER HIS PRO ASN SER LEU MET LYS LYS ILE THR LEU LEU          
SEQRES  10 A  232  LYS TYR PHE ARG ASN TYR MET SER GLU HIS LEU LEU LYS          
SEQRES  11 A  232  ALA GLY ALA ASN ILE THR PRO ARG GLU GLY ASP GLU LEU          
SEQRES  12 A  232  ALA ARG LEU PRO TYR LEU ARG THR TRP PHE ARG THR ARG          
SEQRES  13 A  232  SER ALA ILE ILE LEU HIS LEU SER ASN GLY SER VAL GLN          
SEQRES  14 A  232  ILE ASN PHE PHE GLN ASP HIS THR LYS LEU ILE LEU CYS          
SEQRES  15 A  232  PRO LEU MET ALA ALA VAL THR TYR ILE ASP GLU LYS ARG          
SEQRES  16 A  232  ASP PHE ARG THR TYR ARG LEU SER LEU LEU GLU GLU TYR          
SEQRES  17 A  232  GLY CYS CYS LYS GLU LEU ALA SER ARG LEU ARG TYR ALA          
SEQRES  18 A  232  ARG THR MET VAL ASP LYS LEU LEU SER SER ARG                  
SEQRES   1 E   10  0OB ASP PRO PRO LEU HIS SER TPO ALA NH2                      
MODRES 4E9D TPO E    8  THR  PHOSPHOTHREONINE                                   
HET    0OB  E   1      13                                                       
HET    TPO  E   8      11                                                       
HET    GOL  A 601       6                                                       
HETNAM     0OB 3-(1-BENZOTHIOPHEN-2-YL)PROPANOIC ACID                           
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     GOL GLYCEROL                                                         
HETSYN     TPO PHOSPHONOTHREONINE                                               
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  0OB    C11 H10 O2 S                                                 
FORMUL   2  TPO    C4 H10 N O6 P                                                
FORMUL   3  GOL    C3 H8 O3                                                     
FORMUL   4  HOH   *32(H2 O)                                                     
HELIX    1   1 SER A  375  ALA A  386  1                                  12    
HELIX    2   2 ARG A  396  GLU A  401  5                                   6    
HELIX    3   3 ASP A  402  ILE A  406  5                                   5    
HELIX    4   4 LEU A  472  LEU A  490  1                                  19    
HELIX    5   5 LEU A  564  TYR A  570  1                                   7    
HELIX    6   6 CYS A  573  LEU A  591  1                                  19    
SHEET    1   A 4 VAL A 432  PHE A 436  0                                        
SHEET    2   A 4 GLY A 422  LEU A 427 -1  N  TYR A 425   O  GLY A 433           
SHEET    3   A 4 VAL A 411  ASP A 416 -1  N  LYS A 413   O  GLN A 426           
SHEET    4   A 4 LEU E   5  HIS E   6 -1  O  LEU E   5   N  ASP A 416           
SHEET    1   B 3 ARG A 441  LEU A 444  0                                        
SHEET    2   B 3 SER A 450  ILE A 454 -1  O  GLN A 452   N  ILE A 443           
SHEET    3   B 3 GLU A 460  THR A 464 -1  O  LEU A 463   N  LEU A 451           
SHEET    1   C 6 LEU A 511  ARG A 516  0                                        
SHEET    2   C 6 ALA A 520  LEU A 525 -1  O  ILE A 522   N  PHE A 515           
SHEET    3   C 6 VAL A 530  PHE A 534 -1  O  GLN A 531   N  LEU A 523           
SHEET    4   C 6 LYS A 540  CYS A 544 -1  O  LEU A 543   N  VAL A 530           
SHEET    5   C 6 ALA A 549  ILE A 553 -1  O  ALA A 549   N  CYS A 544           
SHEET    6   C 6 PHE A 559  ARG A 563 -1  O  ARG A 560   N  TYR A 552           
LINK         C   SER E   7                 N   TPO E   8     1555   1555  1.34  
LINK         C   TPO E   8                 N   ALA E   9     1555   1555  1.33  
LINK         CAU 0OB E   1                 N   ASP E   2     1555   1555  1.30  
SITE     1 AC1  1 ARG A 594                                                     
SITE     1 AC2 22 ARG A 392  GLY A 393  LYS A 413  TRP A 414                    
SITE     2 AC2 22 ASP A 416  TYR A 417  ASP A 419  TYR A 421                    
SITE     3 AC2 22 ASP A 457  GLY A 458  THR A 459  TYR A 481                    
SITE     4 AC2 22 PHE A 482  TYR A 485  LEU A 490  LEU A 491                    
SITE     5 AC2 22 ARG A 516  HIS A 538  LYS A 540  GLU A 568                    
SITE     6 AC2 22 HOH E 101  HOH E 102                                          
CRYST1   35.873   36.302   47.474  85.84  77.21  68.24 P 1           1          
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      0.027876 -0.011130 -0.006445        0.00000                         
SCALE2      0.000000  0.029661  0.000311        0.00000                         
SCALE3      0.000000  0.000000  0.021601        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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