GenomeNet

Database: PDB
Entry: 1Z5M
LinkDB: 1Z5M
Original site: 1Z5M 
HEADER    TRANSFERASE                             18-MAR-05   1Z5M              
TITLE     CRYSTAL STRUCTURE OF N1-[3-[[5-BROMO-2-[[3-[(1-PYRROLIDINYLCARBONYL)  
TITLE    2 AMINO]PHENYL]AMINO]-4-PYRIMIDINYL]AMINO]PROPYL]-2,2-                 
TITLE    3 DIMETHYLPROPANEDIAMIDE COMPLEXED WITH HUMAN PDK1                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1;             
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN;                                             
COMPND   5 SYNONYM: HPDK1;                                                      
COMPND   6 EC: 2.7.1.37;                                                        
COMPND   7 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: PDPK1, PDK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: UNIDENTIFIED BACULOVIRUS;                         
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 10469;                                      
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: SF-21 CELLS;                               
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PBLUEBAC4.5;                          
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PDK1-CAT-PBB4.5                           
KEYWDS    PROTEIN INHIBITOR COMPLEX, SERINE KINASE, TRANSFERASE                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.WHITLOW,M.ADLER                                                     
REVDAT   5   11-OCT-17 1Z5M    1       REMARK                                   
REVDAT   4   13-JUL-11 1Z5M    1       VERSN                                    
REVDAT   3   24-FEB-09 1Z5M    1       VERSN                                    
REVDAT   2   07-JUN-05 1Z5M    1       JRNL                                     
REVDAT   1   19-APR-05 1Z5M    0                                                
JRNL        AUTH   R.I.FELDMAN,J.M.WU,M.A.POLOKOFF,M.J.KOCHANNY,H.DINTER,D.ZHU, 
JRNL        AUTH 2 S.L.BIROC,B.ALICKE,J.BRYANT,S.YUAN,B.O.BUCKMAN,D.LENTZ,      
JRNL        AUTH 3 M.FERRER,M.WHITLOW,M.ADLER,S.FINSTER,Z.CHANG,D.O.ARNAIZ      
JRNL        TITL   NOVEL SMALL MOLECULE INHIBITORS OF                           
JRNL        TITL 2 3-PHOSPHOINOSITIDE-DEPENDENT KINASE-1.                       
JRNL        REF    J.BIOL.CHEM.                  V. 280 19867 2005              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   15772071                                                     
JRNL        DOI    10.1074/JBC.M501367200                                       
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   R.M.BIONDI,D.KOMANDER,C.C.THOMAS,J.M.LIZCANO,M.DEAK,         
REMARK   1  AUTH 2 D.R.ALESSI,D.M.F.VAN AALTEN                                  
REMARK   1  TITL   HIGH RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PDK1          
REMARK   1  TITL 2 CATALYTIC DOMAIN DEFINES THE REGULATORY PHOSPHOPEPTIDE       
REMARK   1  TITL 3 DOCKING SITE                                                 
REMARK   1  REF    EMBO J.                       V.  21  4219 2002              
REMARK   1  REFN                   ISSN 0261-4189                               
REMARK   1  PMID   12169624                                                     
REMARK   1  DOI    10.1093/EMBOJ/CDF437                                         
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.17 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.17                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.00                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 96.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 21580                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.212                           
REMARK   3   FREE R VALUE                     : 0.269                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 915                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.17                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.27                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 90.00                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3090                       
REMARK   3   BIN FREE R VALUE                    : 0.3730                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 85                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2255                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 59                                      
REMARK   3   SOLVENT ATOMS            : 74                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 36.40                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.70                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.18000                                              
REMARK   3    B22 (A**2) : 1.18000                                              
REMARK   3    B33 (A**2) : -2.35000                                             
REMARK   3    B12 (A**2) : 1.61000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.012                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.770                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : 1.460                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : OVERALL                                   
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
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  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1Z5M COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-MAR-05.                  
REMARK 100 THE DEPOSITION ID IS D_1000032327.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 22-JUN-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 94.2                               
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.                                 
REMARK 200  MONOCHROMATOR                  : SINGLE CRYSTAL SI(220);            
REMARK 200                                   CYLINDRICALLY BENT                 
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : X-GEN                              
REMARK 200  DATA SCALING SOFTWARE          : X-GEN                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21597                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.170                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.2                               
REMARK 200  DATA REDUNDANCY                : 3.417                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.08740                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.3300                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.17                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.31                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 91.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.77                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.34700                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.140                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDK1 HOMOLOGY MODEL BUILT FROM PDB ENTRY 1O6L        
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 62.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.20                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: AMMONIUM SULFATE, TRIS, EDTA, PH 7.5,    
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K                     
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       31.31333            
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       15.65667            
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       15.65667            
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       31.31333            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     SER A   231                                                      
REMARK 465     PRO A   232                                                      
REMARK 465     GLU A   233                                                      
REMARK 465     SER A   234                                                      
REMARK 465     LYS A   235                                                      
REMARK 465     GLN A   236                                                      
REMARK 465     ALA A   237                                                      
REMARK 465     ARG A   238                                                      
REMARK 465     ALA A   239                                                      
REMARK 465     ASN A   240                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ARG A  75    CG   CD   NE   CZ   NH1  NH2                        
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 151     -166.85   -115.06                                   
REMARK 500    ASP A 205       39.49   -156.30                                   
REMARK 500    ASP A 223       70.40     70.10                                   
REMARK 500    THR A 255      -94.68   -117.63                                   
REMARK 500    LYS A 257       18.18     45.23                                   
REMARK 500    GLU A 343      -50.19    -28.01                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    TYR A 333         0.07    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600 THE INHIBITION CONSTANT (KI APPARENT)                                
REMARK 600 FOR N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-                             
REMARK 600 YLCARBONYL)AMINO]PHENYL}AMINO)PYRIMIDIN                              
REMARK 600 -4-YL]AMINO}PROPYL)-2,2-DIMETHYLMALONAMIDE                           
REMARK 600 AGAINST PDK1 WAS MEASURED AS 30 NM (N=5)                             
REMARK 600 DIRECT MEASURE PDK1 ACTIVITY WAS PERFORMED                           
REMARK 600 BY THE FOLLOWING PROTOCOL: THE FINAL                                 
REMARK 600 ASSAY MIXTURE (60 UL) CONTAINED 50 MM TRIS-                          
REMARK 600 HCL, PH 7.5, 0.1 MM EGTA, 0.1 MM EDTA, 0.1%                          
REMARK 600 BETA-MERCAPTOETHANOL, 1 MG/ML BOVINE SERUM                           
REMARK 600 ALBUMIN, 10 MM MGOAC, 10 UM ATP, 0.2 UCI OF                          
REMARK 600 [GAMMA-33P]ATP, 7.5 UM OF SUBSTRATE PEPTIDE                          
REMARK 600 (H2NARRRGVTTKTFCGT) AND 60 NG OF PURIFIED                            
REMARK 600 RECOMBINANT HUMAN PDK1. AFTER 4 H AT ROOM                            
REMARK 600 TEMPERATURE, WE ADDED 25 MM EDTA AND SPOTTED A                       
REMARK 600 PORTION OF THE REACTION MIXTURE ON WHATMAN P81                       
REMARK 600 PHOSPHOCELLULOSE PAPER. THE FILTER PAPER WAS                         
REMARK 600 WASHED 3 TIMES WITH 0.75% PHOSPHORIC ACID AND                        
REMARK 600 ONCE WITH ACETONE. AFTER DRYING, THE FILTER-BOUND                    
REMARK 600 LABELED PEPTIDE WAS QUANTIFIED USING A FUJI                          
REMARK 600 PHOSPHOIMAGER.                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 600                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 698                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE LI8 A 501                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 602                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 606                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 607                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1UU7   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN WITH BIM-2                                              
REMARK 900 RELATED ID: 1UU8   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN WITH BIM-1                                              
REMARK 900 RELATED ID: 1UU9   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN WITH BIM-3                                              
REMARK 900 RELATED ID: 1UVR   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN WITH BIM-8                                              
REMARK 900 RELATED ID: 1H1W   RELATED DB: PDB                                   
REMARK 900 SAME PROTEIN WITH ATP                                                
DBREF  1Z5M A   74   359  UNP    O15530   PDPK1_HUMAN     74    359             
SEQADV 1Z5M SEP A  241  UNP  O15530    SER   241 MODIFIED RESIDUE               
SEQRES   1 A  286  PRO ARG LYS LYS ARG PRO GLU ASP PHE LYS PHE GLY LYS          
SEQRES   2 A  286  ILE LEU GLY GLU GLY SER PHE SER THR VAL VAL LEU ALA          
SEQRES   3 A  286  ARG GLU LEU ALA THR SER ARG GLU TYR ALA ILE LYS ILE          
SEQRES   4 A  286  LEU GLU LYS ARG HIS ILE ILE LYS GLU ASN LYS VAL PRO          
SEQRES   5 A  286  TYR VAL THR ARG GLU ARG ASP VAL MET SER ARG LEU ASP          
SEQRES   6 A  286  HIS PRO PHE PHE VAL LYS LEU TYR PHE THR PHE GLN ASP          
SEQRES   7 A  286  ASP GLU LYS LEU TYR PHE GLY LEU SER TYR ALA LYS ASN          
SEQRES   8 A  286  GLY GLU LEU LEU LYS TYR ILE ARG LYS ILE GLY SER PHE          
SEQRES   9 A  286  ASP GLU THR CYS THR ARG PHE TYR THR ALA GLU ILE VAL          
SEQRES  10 A  286  SER ALA LEU GLU TYR LEU HIS GLY LYS GLY ILE ILE HIS          
SEQRES  11 A  286  ARG ASP LEU LYS PRO GLU ASN ILE LEU LEU ASN GLU ASP          
SEQRES  12 A  286  MET HIS ILE GLN ILE THR ASP PHE GLY THR ALA LYS VAL          
SEQRES  13 A  286  LEU SER PRO GLU SER LYS GLN ALA ARG ALA ASN SEP PHE          
SEQRES  14 A  286  VAL GLY THR ALA GLN TYR VAL SER PRO GLU LEU LEU THR          
SEQRES  15 A  286  GLU LYS SER ALA CYS LYS SER SER ASP LEU TRP ALA LEU          
SEQRES  16 A  286  GLY CYS ILE ILE TYR GLN LEU VAL ALA GLY LEU PRO PRO          
SEQRES  17 A  286  PHE ARG ALA GLY ASN GLU TYR LEU ILE PHE GLN LYS ILE          
SEQRES  18 A  286  ILE LYS LEU GLU TYR ASP PHE PRO GLU LYS PHE PHE PRO          
SEQRES  19 A  286  LYS ALA ARG ASP LEU VAL GLU LYS LEU LEU VAL LEU ASP          
SEQRES  20 A  286  ALA THR LYS ARG LEU GLY CYS GLU GLU MET GLU GLY TYR          
SEQRES  21 A  286  GLY PRO LEU LYS ALA HIS PRO PHE PHE GLU SER VAL THR          
SEQRES  22 A  286  TRP GLU ASN LEU HIS GLN GLN THR PRO PRO LYS LEU THR          
MODRES 1Z5M SEP A  241  SER  PHOSPHOSERINE                                      
HET    SEP  A 241      10                                                       
HET    SO4  A 600       5                                                       
HET     CL  A 698       1                                                       
HET    LI8  A 501      35                                                       
HET    GOL  A 602       6                                                       
HET    GOL  A 606       6                                                       
HET    GOL  A 607       6                                                       
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     SO4 SULFATE ION                                                      
HETNAM      CL CHLORIDE ION                                                     
HETNAM     LI8 N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)                  
HETNAM   2 LI8  AMINO]PHENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-            
HETNAM   3 LI8  DIMETHYLMALONAMIDE                                              
HETNAM     GOL GLYCEROL                                                         
HETSYN     SEP PHOSPHONOSERINE                                                  
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   1  SEP    C3 H8 N O6 P                                                 
FORMUL   2  SO4    O4 S 2-                                                      
FORMUL   3   CL    CL 1-                                                        
FORMUL   4  LI8    C23 H31 BR N8 O3                                             
FORMUL   5  GOL    3(C3 H8 O3)                                                  
FORMUL   8  HOH   *74(H2 O)                                                     
HELIX    1   1 ARG A   78  GLU A   80  5                                   3    
HELIX    2   2 LYS A  115  GLU A  121  1                                   7    
HELIX    3   3 LYS A  123  LEU A  137  1                                  15    
HELIX    4   4 GLU A  166  GLY A  175  1                                  10    
HELIX    5   5 ASP A  178  LYS A  199  1                                  22    
HELIX    6   6 THR A  245  VAL A  249  5                                   5    
HELIX    7   7 SER A  250  THR A  255  1                                   6    
HELIX    8   8 CYS A  260  GLY A  278  1                                  19    
HELIX    9   9 ASN A  286  LEU A  297  1                                  12    
HELIX   10  10 PHE A  306  GLU A  314  1                                   9    
HELIX   11  11 ASP A  320  ARG A  324  5                                   5    
HELIX   12  12 CYS A  327  GLU A  331  5                                   5    
HELIX   13  13 GLY A  332  ALA A  338  1                                   7    
HELIX   14  14 HIS A  339  GLU A  343  5                                   5    
HELIX   15  15 THR A  346  GLN A  353  5                                   8    
SHEET    1   A 5 PHE A  82  GLU A  90  0                                        
SHEET    2   A 5 THR A  95  GLU A 101 -1  O  LEU A  98   N  GLY A  85           
SHEET    3   A 5 GLU A 107  GLU A 114 -1  O  ILE A 110   N  VAL A  97           
SHEET    4   A 5 LYS A 154  LEU A 159 -1  O  LEU A 155   N  LEU A 113           
SHEET    5   A 5 LEU A 145  GLN A 150 -1  N  TYR A 146   O  GLY A 158           
SHEET    1   B 2 ILE A 201  ILE A 202  0                                        
SHEET    2   B 2 LYS A 228  VAL A 229 -1  O  LYS A 228   N  ILE A 202           
SHEET    1   C 2 ILE A 211  LEU A 213  0                                        
SHEET    2   C 2 ILE A 219  ILE A 221 -1  O  GLN A 220   N  LEU A 212           
LINK         C   SEP A 241                 N   PHE A 242     1555   1555  1.33  
SITE     1 AC1  4 LYS A  76  THR A 148  PHE A 149  GLN A 150                    
SITE     1 AC2  3 LYS A 111  THR A 222  LI8 A 501                               
SITE     1 AC3 18 LEU A  88  GLY A  89  GLU A  90  GLY A  91                    
SITE     2 AC3 18 SER A  94  VAL A  96  ALA A 109  LYS A 111                    
SITE     3 AC3 18 LEU A 159  SER A 160  TYR A 161  ALA A 162                    
SITE     4 AC3 18 LYS A 163  GLY A 165  GLU A 166  LEU A 212                    
SITE     5 AC3 18 ASP A 223   CL A 698                                          
SITE     1 AC4  7 PHE A  82  LYS A  83  PHE A  84  GLU A 194                    
SITE     2 AC4  7 GLY A 334  LYS A 337  HOH A 731                               
SITE     1 AC5  5 PHE A  84  LYS A 154  TYR A 156  GLU A 331                    
SITE     2 AC5  5 HOH A 731                                                     
SITE     1 AC6  4 LEU A 113  TYR A 126  GLU A 130  GLY A 225                    
CRYST1  124.610  124.610   46.970  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      0.008025  0.004633  0.000000        0.00000                         
SCALE2      0.000000  0.009267  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.021290        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system