GenomeNet

Database: PDB
Entry: 4DFW
LinkDB: 4DFW
Original site: 4DFW 
HEADER    TRANSCRIPTION/ANTAGONIST                24-JAN-12   4DFW              
TITLE     OXIME-BASED POST SOLID-PHASE PEPTIDE DIVERSIFICATION: IDENTIFICATION  
TITLE    2 OF HIGH AFFINITY POLO-LIKE KINASE 1 (PLK1) POLO-BOX DOMAIN BINDING   
TITLE    3 PEPTIDES                                                             
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: PEPTIDE;                                                   
COMPND  10 CHAIN: D;                                                            
COMPND  11 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: PLK, PLK1;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 SYNTHETIC: YES                                                       
KEYWDS    PHOSPHO BINDING DOMAIN, TRANSCRIPTION-ANTAGONIST COMPLEX              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    F.LIU,J.-E.PARK,W.-J.QIAN,D.LIM,M.GR BER,T.BERG,M.B.YAFFE,K.S.LEE,    
AUTHOR   2 JR.BURKE,T.R.                                                        
REVDAT   1   28-MAR-12 4DFW    0                                                
JRNL        AUTH   F.LIU,J.-E.PARK,W.-J.QIAN,D.LIM,A SCHAROW,T.BERG,M.B.YAFFE,  
JRNL        AUTH 2 K.S.LEE,T.R.BURKE                                            
JRNL        TITL   OXIME-BASED POST SOLID-PHASE PEPTIDE DIVERSIFICATION:        
JRNL        TITL 2 IDENTIFICATION OF HIGH AFFINITY POLO-LIKE KINASE 1 (PLK1)    
JRNL        TITL 3 POLO-BOX DOMAIN BINDING PEPTIDES                             
JRNL        REF    CHEM.BIOL.                                 2012              
JRNL        REFN                   ISSN 1074-5521                               
JRNL        PMID   22292814                                                     
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.55 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.55                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 13.86                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.110                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 90.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 27011                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.157                           
REMARK   3   R VALUE            (WORKING SET) : 0.155                           
REMARK   3   FREE R VALUE                     : 0.196                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.010                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1352                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 13.8630 -  3.3231    0.93     2649   140  0.1686 0.1776        
REMARK   3     2  3.3231 -  2.6436    0.96     2722   144  0.1346 0.1851        
REMARK   3     3  2.6436 -  2.3112    0.95     2695   142  0.1370 0.1656        
REMARK   3     4  2.3112 -  2.1007    0.94     2661   139  0.1275 0.1851        
REMARK   3     5  2.1007 -  1.9505    0.92     2604   138  0.1333 0.1696        
REMARK   3     6  1.9505 -  1.8358    0.91     2580   137  0.1401 0.2063        
REMARK   3     7  1.8358 -  1.7440    0.89     2513   132  0.1445 0.2127        
REMARK   3     8  1.7440 -  1.6683    0.88     2508   132  0.1472 0.2100        
REMARK   3     9  1.6683 -  1.6041    0.87     2483   131  0.1461 0.2311        
REMARK   3    10  1.6041 -  1.5500    0.79     2244   117  0.1516 0.2133        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.51                                          
REMARK   3   B_SOL              : 53.80                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : -0.000           
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 18.730           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 15.06                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -2.20300                                             
REMARK   3    B22 (A**2) : 0.65950                                              
REMARK   3    B33 (A**2) : -0.40310                                             
REMARK   3    B12 (A**2) : 0.66680                                              
REMARK   3    B13 (A**2) : 0.12050                                              
REMARK   3    B23 (A**2) : 1.66390                                              
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.007           3819                                  
REMARK   3   ANGLE     :  1.334           6899                                  
REMARK   3   CHIRALITY :  0.100            285                                  
REMARK   3   PLANARITY :  0.011            560                                  
REMARK   3   DIHEDRAL  : 17.014           1015                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4DFW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-FEB-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB070277.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-SEP-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
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          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : OSMIC MIRRORS                      
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27011                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.550                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 15.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 90.4                               
REMARK 200  DATA REDUNDANCY                : 3.100                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.04200                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 21.6000                            
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: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 35.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.89                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 31% (W/V) PEG 3350, 0.1 M BIS-TRIS PH    
REMARK 280  5.5 AND 240 MM MGCL2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE    
REMARK 280  298K                                                                
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: 1610 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 11140 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -34.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, D                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A   367                                                      
REMARK 465     GLU A   368                                                      
REMARK 465     VAL A   369                                                      
REMARK 465     VAL A   370                                                      
REMARK 465     ASP A   371                                                      
REMARK 465     CYS A   372                                                      
REMARK 465     SER A   467                                                      
REMARK 465     HIS A   468                                                      
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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   944     O    HOH A  1029              2.12            
REMARK 500   O    HOH A   907     O    HOH A  1012              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A  1019     O    HOH A  1023     1464     2.15            
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    ARG A 579   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 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    ASP A 402       86.42   -151.03                                   
REMARK 500    LYS A 420      -47.94   -133.10                                   
REMARK 500    ASP A 449      -35.79   -134.02                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    ARG A 483        20.0      L          L   OUTSIDE RANGE           
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 CL A 701                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 702                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN D OF PEPTIDE                
DBREF  4DFW A  367   603  UNP    P53350   PLK1_HUMAN     367    603             
DBREF  4DFW D    1     7  PDB    4DFW     4DFW             1      7             
SEQRES   1 A  237  GLY GLU VAL VAL ASP CYS HIS LEU SER ASP MET LEU GLN          
SEQRES   2 A  237  GLN LEU HIS SER VAL ASN ALA SER LYS PRO SER GLU ARG          
SEQRES   3 A  237  GLY LEU VAL ARG GLN GLU GLU ALA GLU ASP PRO ALA CYS          
SEQRES   4 A  237  ILE PRO ILE PHE TRP VAL SER LYS TRP VAL ASP TYR SER          
SEQRES   5 A  237  ASP LYS TYR GLY LEU GLY TYR GLN LEU CYS ASP ASN SER          
SEQRES   6 A  237  VAL GLY VAL LEU PHE ASN ASP SER THR ARG LEU ILE LEU          
SEQRES   7 A  237  TYR ASN ASP GLY ASP SER LEU GLN TYR ILE GLU ARG ASP          
SEQRES   8 A  237  GLY THR GLU SER TYR LEU THR VAL SER SER HIS PRO ASN          
SEQRES   9 A  237  SER LEU MET LYS LYS ILE THR LEU LEU LYS TYR PHE ARG          
SEQRES  10 A  237  ASN TYR MET SER GLU HIS LEU LEU LYS ALA GLY ALA ASN          
SEQRES  11 A  237  ILE THR PRO ARG GLU GLY ASP GLU LEU ALA ARG LEU PRO          
SEQRES  12 A  237  TYR LEU ARG THR TRP PHE ARG THR ARG SER ALA ILE ILE          
SEQRES  13 A  237  LEU HIS LEU SER ASN GLY SER VAL GLN ILE ASN PHE PHE          
SEQRES  14 A  237  GLN ASP HIS THR LYS LEU ILE LEU CYS PRO LEU MET ALA          
SEQRES  15 A  237  ALA VAL THR TYR ILE ASP GLU LYS ARG ASP PHE ARG THR          
SEQRES  16 A  237  TYR ARG LEU SER LEU LEU GLU GLU TYR GLY CYS CYS LYS          
SEQRES  17 A  237  GLU LEU ALA SER ARG LEU ARG TYR ALA ARG THR MET VAL          
SEQRES  18 A  237  ASP LYS LEU LEU SER SER ARG SER ALA SER ASN ARG LEU          
SEQRES  19 A  237  LYS ALA SER                                                  
SEQRES   1 D    7  ACE 0LF LEU HIS SER TPO NH2                                  
MODRES 4DFW 0LF D    2  PRO  (4R)-4-(4-PHENYLBUTOXY)-L-PROLINE                  
MODRES 4DFW TPO D    6  THR  PHOSPHOTHREONINE                                   
HET    ACE  D   1       6                                                       
HET    0LF  D   2      37                                                       
HET    TPO  D   6      17                                                       
HET    NH2  D   7       3                                                       
HET     CL  A 701       1                                                       
HET     CL  A 702       1                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     0LF (4R)-4-(4-PHENYLBUTOXY)-L-PROLINE                                
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     NH2 AMINO GROUP                                                      
HETNAM      CL CHLORIDE ION                                                     
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   2  ACE    C2 H4 O                                                      
FORMUL   2  0LF    C15 H21 N O3                                                 
FORMUL   2  TPO    C4 H10 N O6 P                                                
FORMUL   2  NH2    H2 N                                                         
FORMUL   3   CL    2(CL 1-)                                                     
FORMUL   5  HOH   *256(H2 O)                                                    
HELIX    1   1 HIS A  373  SER A  387  1                                  15    
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 PRO A  469  SER A  471  5                                   3    
HELIX    5   5 LEU A  472  LEU A  490  1                                  19    
HELIX    6   6 LEU A  564  GLY A  571  1                                   8    
HELIX    7   7 CYS A  573  SER A  593  1                                  21    
SHEET    1   A 6 VAL A 411  ASP A 416  0                                        
SHEET    2   A 6 GLY A 422  LEU A 427 -1  O  GLY A 424   N  VAL A 415           
SHEET    3   A 6 VAL A 432  PHE A 436 -1  O  GLY A 433   N  TYR A 425           
SHEET    4   A 6 ARG A 441  LEU A 444 -1  O  LEU A 444   N  VAL A 432           
SHEET    5   A 6 SER A 450  ILE A 454 -1  O  ILE A 454   N  ARG A 441           
SHEET    6   A 6 GLU A 460  THR A 464 -1  O  LEU A 463   N  LEU A 451           
SHEET    1   B 6 LEU A 511  ARG A 516  0                                        
SHEET    2   B 6 ALA A 520  LEU A 525 -1  O  ILE A 522   N  PHE A 515           
SHEET    3   B 6 VAL A 530  PHE A 534 -1  O  GLN A 531   N  LEU A 523           
SHEET    4   B 6 LYS A 540  CYS A 544 -1  O  LEU A 543   N  VAL A 530           
SHEET    5   B 6 ALA A 549  ILE A 553 -1  O  THR A 551   N  ILE A 542           
SHEET    6   B 6 PHE A 559  ARG A 563 -1  O  TYR A 562   N  VAL A 550           
LINK         C   ACE D   1                 N   0LF D   2     1555   1555  1.36  
LINK         C   0LF D   2                 N   LEU D   3     1555   1555  1.35  
LINK         C   SER D   5                 N   TPO D   6     1555   1555  1.33  
LINK         C   TPO D   6                 N   NH2 D   7     1555   1555  1.37  
SITE     1 AC1  4 LYS A 388  PRO A 389  SER A 390  HOH A 824                    
SITE     1 AC2  4 ARG A 560  THR A 561  HOH A 876  HOH A1014                    
SITE     1 AC3 25 LYS A 413  TRP A 414  VAL A 415  ASP A 416                    
SITE     2 AC3 25 TYR A 421  THR A 459  TYR A 481  TYR A 485                    
SITE     3 AC3 25 LEU A 490  LEU A 491  ARG A 516  HIS A 538                    
SITE     4 AC3 25 LYS A 540  HOH A 802  HOH A 836  HOH A 843                    
SITE     5 AC3 25 HOH A 956  HOH A1040  HOH D 101  HOH D 102                    
SITE     6 AC3 25 HOH D 103  HOH D 104  HOH D 105  HOH D 107                    
SITE     7 AC3 25 HOH D 109                                                     
CRYST1   35.665   34.844   47.097  76.44  86.95  69.14 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      0.028039 -0.010685  0.001000        0.00000                         
SCALE2      0.000000  0.030712 -0.007291        0.00000                         
SCALE3      0.000000  0.000000  0.021854        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system