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Database: PDB
Entry: 4A4L
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HEADER    TRANSFERASE                             17-OCT-11   4A4L              
TITLE     CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A             
TITLE    2 5-(2-AMINO-PYRIMIDIN-4-YL)-1H-PYRROLE INHIBITOR                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE PLK1;                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN, RESIDUES 36-345;                            
COMPND   5 SYNONYM: POLO-LIKE KINASE 1, PLK-1, SERINE/THREONINE-PROTEIN KINASE  
COMPND   6  13, STPK13, PLK1_HUMAN;                                             
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 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   6 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   8 EXPRESSION_SYSTEM_CELL_LINE: HIGHFIVE;                               
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS                           
KEYWDS    TRANSFERASE                                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.A.BERTRAND,R.T.BOSSI                                                
REVDAT   1   11-JAN-12 4A4L    0                                                
JRNL        AUTH   M.CARUSO,B.VALSASINA,D.BALLINARI,J.A.BERTRAND,M.G.BRASCA,    
JRNL        AUTH 2 M.CALDARELLI,P.CAPPELLA,F.FIORENTINI,L.M.GIANELLINI,         
JRNL        AUTH 3 A.SCOLARO,I.BERIA                                            
JRNL        TITL   5-(2-AMINO-PYRIMIDIN-4-YL)-1H-PYRROLE AND 2-(2-AMINO-        
JRNL        TITL 2 PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-PYRROLO[3,2-C]PYRIDIN-4-  
JRNL        TITL 3 ONE DERIVATIVES AS NEW CLASSES OF SELECTIVE AND ORALLY       
JRNL        TITL 4 AVAILABLE POLO-LIKE KINASE 1 INHIBITORS.                     
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  22    96 2012              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   22154349                                                     
JRNL        DOI    10.1016/J.BMCL.2011.11.065                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.35 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX 2005                                             
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,ACCELRYS                   
REMARK   3               : SOFTWARE INC.(BADGER,BERARD,KUMAR,SZALMA,            
REMARK   3               : YIP,DZAKULA)                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.35                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 28.84                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1698701.39                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.000000                       
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 95.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 16307                          
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) : 0.224                           
REMARK   3   R VALUE            (WORKING SET) : 0.222                           
REMARK   3   FREE R VALUE                     : 0.274                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 808                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.010                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.271                
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.269                
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.313                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 5.0                  
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 808                  
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.011                
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 16307                
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.35                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.50                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 75.5                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 2008                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.325                        
REMARK   3   BIN FREE R VALUE                    : 0.362                        
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.7                          
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 99                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.036                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2353                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 45                                      
REMARK   3   SOLVENT ATOMS            : 53                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 26.9                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 42.4                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 9.57                                                 
REMARK   3    B22 (A**2) : 9.57                                                 
REMARK   3    B33 (A**2) : -19.13                                               
REMARK   3    B12 (A**2) : 7.10                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.30                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.39                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.40                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.41                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.012                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.3                             
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.2                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.86                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.39  ; 1.50                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.31  ; 2.00                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.27  ; 2.00                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.40  ; 2.50                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.390391                                             
REMARK   3   BSOL        : 47.7489                                              
REMARK   3                                                                      
REMARK   3  NCS MODEL : NONE                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  4  : 939.PAR                                        
REMARK   3  PARAMETER FILE  5  : TAR.PAR                                        
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3  TOPOLOGY FILE  4   : 939.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : TAR.TOP                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4A4L COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 17-OCT-11.                  
REMARK 100 THE PDBE ID CODE IS EBI-50004.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 05-MAY-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-3                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.931                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16356                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.35                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 57.35                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.9                               
REMARK 200  DATA REDUNDANCY                : 2.3                                
REMARK 200  R MERGE                    (I) : 0.08                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.40                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.35                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.48                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 78.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.1                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.44                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.00                               
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: INTERNAL STRUCTURE WITH AMP-PNP                      
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56.1                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.8                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.2 M NA/K TARTRATE, 25 MM ZN            
REMARK 280  ACETATE, 0.10 M MES PH 6.0, VAPOR DIFFUSION, SITTING DROP,          
REMARK 280  TEMPERATURE 277 K                                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+1/3                                           
REMARK 290       6555   -X,-X+Y,-Z+2/3                                          
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000      102.69000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       51.34500            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       51.34500            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000      102.69000            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2300 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 27550 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -85.6 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 350   BIOMT1   2  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000      115.34592            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       51.34500            
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    35                                                      
REMARK 465     PRO A    36                                                      
REMARK 465     ALA A    37                                                      
REMARK 465     LYS A    38                                                      
REMARK 465     SER A   330                                                      
REMARK 465     SER A   331                                                      
REMARK 465     LEU A   332                                                      
REMARK 465     ASP A   333                                                      
REMARK 465     PRO A   334                                                      
REMARK 465     SER A   335                                                      
REMARK 465     ASN A   336                                                      
REMARK 465     ARG A   337                                                      
REMARK 465     LYS A   338                                                      
REMARK 465     PRO A   339                                                      
REMARK 465     LEU A   340                                                      
REMARK 465     THR A   341                                                      
REMARK 465     VAL A   342                                                      
REMARK 465     LEU A   343                                                      
REMARK 465     ASN A   344                                                      
REMARK 465     LYS A   345                                                      
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     PRO A 329    CA   C    O    CB   CG   CD                         
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  50      -14.90     59.85                                   
REMARK 500    ASP A  72        6.37    -64.61                                   
REMARK 500    ALA A  73      -32.57     56.32                                   
REMARK 500    ASP A 122     -141.76    -90.72                                   
REMARK 500    ARG A 136     -131.46     56.55                                   
REMARK 500    LYS A 146     -137.73     47.50                                   
REMARK 500    ARG A 175       -4.51     81.34                                   
REMARK 500    ASP A 176       42.27   -143.42                                   
REMARK 500    ASP A 194       82.87     58.67                                   
REMARK 500    PHE A 195       34.14    -91.40                                   
REMARK 500    ASN A 216      -82.61    -60.53                                   
REMARK 500    SER A 224       80.58    -69.37                                   
REMARK 500    LYS A 225       76.62    -63.41                                   
REMARK 500    SER A 229     -150.08   -147.72                                   
REMARK 500    THR A 320      -22.12   -140.89                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 LYS A   61     GLY A   62                  130.22                    
REMARK 500 GLU A  121     ASP A  122                  149.35                    
REMARK 500 ASN A  123     ASP A  124                  138.75                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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                              ZN A1329  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 255   SG                                                     
REMARK 620 2 HIS A  93   NE2 110.6                                              
REMARK 620 3 CYS A 212   SG  125.5 111.0                                        
REMARK 620 4 TLA A1330   O41 148.0  83.6  70.0                                  
REMARK 620 5 TLA A1330   O4   94.5 106.4 105.8  53.5                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN A1329                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TLA A1330                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 939 A1331                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1UMW   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF A HUMAN PLK1 POLO-BOX DOMAIN/                          
REMARK 900  PHOSPHOPEPTIDE COMPLEX                                              
REMARK 900 RELATED ID: 2V5Q   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF WILD-TYPE PLK-1 KINASE DOMAIN                  
REMARK 900  IN COMPLEX WITH A SELECTIVE DARPIN                                  
REMARK 900 RELATED ID: 1Q4K   RELATED DB: PDB                                   
REMARK 900  THE POLO-BOX DOMAIN OF PLK1 IN COMPLEX WITH A                       
REMARK 900  PHOSPHO-PEPTIDE                                                     
REMARK 900 RELATED ID: 4A4O   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX                  
REMARK 900  WITH A 2-(2-AMINO-PYRIMIDIN-4-YL)-1,5,6,7-                          
REMARK 900  TETRAHYDRO-PYRROLOPYRIDIN-4-ONE INHIBITOR                           
REMARK 900 RELATED ID: 2YAC   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX                  
REMARK 900  WITH NMS-P937                                                       
REMARK 900 RELATED ID: 1Q4O   RELATED DB: PDB                                   
REMARK 900  THE STRUCTURE OF THE POLO BOX DOMAIN OF HUMAN PLK1                  
DBREF  4A4L A   36   345  UNP    P53350   PLK1_HUMAN      36    345             
SEQADV 4A4L GLY A   35  UNP  P53350              EXPRESSION TAG                 
SEQRES   1 A  311  GLY PRO ALA LYS GLU ILE PRO GLU VAL LEU VAL ASP PRO          
SEQRES   2 A  311  ARG SER ARG ARG ARG TYR VAL ARG GLY ARG PHE LEU GLY          
SEQRES   3 A  311  LYS GLY GLY PHE ALA LYS CYS PHE GLU ILE SER ASP ALA          
SEQRES   4 A  311  ASP THR LYS GLU VAL PHE ALA GLY LYS ILE VAL PRO LYS          
SEQRES   5 A  311  SER LEU LEU LEU LYS PRO HIS GLN ARG GLU LYS MET SER          
SEQRES   6 A  311  MET GLU ILE SER ILE HIS ARG SER LEU ALA HIS GLN HIS          
SEQRES   7 A  311  VAL VAL GLY PHE HIS GLY PHE PHE GLU ASP ASN ASP PHE          
SEQRES   8 A  311  VAL PHE VAL VAL LEU GLU LEU CYS ARG ARG ARG SER LEU          
SEQRES   9 A  311  LEU GLU LEU HIS LYS ARG ARG LYS ALA LEU THR GLU PRO          
SEQRES  10 A  311  GLU ALA ARG TYR TYR LEU ARG GLN ILE VAL LEU GLY CYS          
SEQRES  11 A  311  GLN TYR LEU HIS ARG ASN ARG VAL ILE HIS ARG ASP LEU          
SEQRES  12 A  311  LYS LEU GLY ASN LEU PHE LEU ASN GLU ASP LEU GLU VAL          
SEQRES  13 A  311  LYS ILE GLY ASP PHE GLY LEU ALA THR LYS VAL GLU TYR          
SEQRES  14 A  311  ASP GLY GLU ARG LYS LYS THR LEU CYS GLY THR PRO ASN          
SEQRES  15 A  311  TYR ILE ALA PRO GLU VAL LEU SER LYS LYS GLY HIS SER          
SEQRES  16 A  311  PHE GLU VAL ASP VAL TRP SER ILE GLY CYS ILE MET TYR          
SEQRES  17 A  311  THR LEU LEU VAL GLY LYS PRO PRO PHE GLU THR SER CYS          
SEQRES  18 A  311  LEU LYS GLU THR TYR LEU ARG ILE LYS LYS ASN GLU TYR          
SEQRES  19 A  311  SER ILE PRO LYS HIS ILE ASN PRO VAL ALA ALA SER LEU          
SEQRES  20 A  311  ILE GLN LYS MET LEU GLN THR ASP PRO THR ALA ARG PRO          
SEQRES  21 A  311  THR ILE ASN GLU LEU LEU ASN ASP GLU PHE PHE THR SER          
SEQRES  22 A  311  GLY TYR ILE PRO ALA ARG LEU PRO ILE THR CYS LEU THR          
SEQRES  23 A  311  ILE PRO PRO ARG PHE SER ILE ALA PRO SER SER LEU ASP          
SEQRES  24 A  311  PRO SER ASN ARG LYS PRO LEU THR VAL LEU ASN LYS              
HET     ZN  A1329       1                                                       
HET    TLA  A1330      10                                                       
HET    939  A1331      34                                                       
HETNAM      ZN ZINC ION                                                         
HETNAM     939 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-                    
HETNAM   2 939  (TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-                     
HETNAM   3 939  YL)-1H-PYRROLE-3-CARBOXAMIDE                                    
HETNAM     TLA L(+)-TARTARIC ACID                                               
FORMUL   2   ZN    ZN 2+                                                        
FORMUL   3  939    C22 H24 F3 N7 O2                                             
FORMUL   4  TLA    C4 H6 O6                                                     
FORMUL   5  HOH   *53(H2 O)                                                     
HELIX    1   1 SER A   87  LEU A   89  5                                   3    
HELIX    2   2 LYS A   91  SER A  107  1                                  17    
HELIX    3   3 SER A  137  LYS A  146  1                                  10    
HELIX    4   4 THR A  149  ASN A  170  1                                  22    
HELIX    5   5 ALA A  219  SER A  224  1                                   6    
HELIX    6   6 PHE A  230  GLY A  247  1                                  18    
HELIX    7   7 CYS A  255  LYS A  265  1                                  11    
HELIX    8   8 ASN A  275  LEU A  286  1                                  12    
HELIX    9   9 ASP A  289  ARG A  293  5                                   5    
HELIX   10  10 THR A  295  LEU A  300  1                                   6    
HELIX   11  11 ASP A  302  SER A  307  1                                   6    
HELIX   12  12 PRO A  315  THR A  320  5                                   6    
SHEET    1  AA 6 VAL A  43  VAL A  45  0                                        
SHEET    2  AA 6 ARG A  52  LYS A  61 -1  O  TYR A  53   N  LEU A  44           
SHEET    3  AA 6 LYS A  66  SER A  71 -1  O  CYS A  67   N  LEU A  59           
SHEET    4  AA 6 VAL A  78  PRO A  85 -1  O  PHE A  79   N  ILE A  70           
SHEET    5  AA 6 PHE A 125  GLU A 131 -1  O  VAL A 126   N  VAL A  84           
SHEET    6  AA 6 PHE A 116  GLU A 121 -1  N  HIS A 117   O  VAL A 129           
SHEET    1  AB 2 VAL A 172  ILE A 173  0                                        
SHEET    2  AB 2 THR A 199  LYS A 200 -1  O  THR A 199   N  ILE A 173           
SHEET    1  AC 2 LEU A 182  LEU A 184  0                                        
SHEET    2  AC 2 VAL A 190  ILE A 192 -1  O  LYS A 191   N  PHE A 183           
LINK        ZN    ZN A1329                 SG  CYS A 255     1555   5675  2.33  
LINK        ZN    ZN A1329                 NE2 HIS A  93     1555   1555  2.15  
LINK        ZN    ZN A1329                 SG  CYS A 212     1555   1555  2.36  
LINK        ZN    ZN A1329                 O41 TLA A1330     1555   1555  2.65  
LINK        ZN    ZN A1329                 O4  TLA A1330     1555   1555  2.06  
SITE     1 AC1  4 HIS A  93  CYS A 212  CYS A 255  TLA A1330                    
SITE     1 AC2  8 LYS A  91  HIS A  93  GLN A  94  LYS A  97                    
SITE     2 AC2  8 CYS A 212  CYS A 255  LEU A 256   ZN A1329                    
SITE     1 AC3 16 ARG A  57  LEU A  59  CYS A  67  ALA A  80                    
SITE     2 AC3 16 LYS A  82  GLU A 131  LEU A 132  CYS A 133                    
SITE     3 AC3 16 ARG A 134  ARG A 136  SER A 137  GLU A 140                    
SITE     4 AC3 16 GLY A 180  PHE A 183  ASP A 194  HOH A2035                    
CRYST1   66.595   66.595  154.035  90.00  90.00 120.00 P 32 2 1      6          
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      0.015016  0.008670  0.000000        0.00000                         
SCALE2      0.000000  0.017339  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006492        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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