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Database: PDB
Entry: 3QKM
LinkDB: 3QKM
Original site: 3QKM 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       01-FEB-11   3QKM              
TITLE     SPIROCYCLIC SULFONAMIDES AS AKT INHIBITORS                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: RAC-ALPHA SERINE/THREONINE-PROTEIN KINASE;                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN;                                             
COMPND   5 SYNONYM: PROTEIN KINASE B, PKB, PROTO-ONCOGENE C-AKT, RAC-PK-ALPHA;  
COMPND   6 EC: 2.7.11.1;                                                        
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: AKT1, PKB, RAC;                                                
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108                                        
KEYWDS    KINASE DOMAIN, TRANSFERASE, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.XU,A.BANKA,J.F.BLAKE,I.S.MITCHELL,E.M.WALLACE,S.L.GLOOR,            
AUTHOR   2 M.MARTINSON,T.RISOM,S.D.GROSS,T.MORALES,G.P.A.VIGERS,B.J.BRANDHUBER, 
AUTHOR   3 N.J.SKELTON                                                          
REVDAT   2   20-APR-11 3QKM    1       JRNL                                     
REVDAT   1   06-APR-11 3QKM    0                                                
JRNL        AUTH   R.XU,A.BANKA,J.F.BLAKE,I.S.MITCHELL,E.M.WALLACE,J.R.BENCSIK, 
JRNL        AUTH 2 N.C.KALLAN,K.L.SPENCER,S.L.GLOOR,M.MARTINSON,T.RISOM,        
JRNL        AUTH 3 S.D.GROSS,T.H.MORALES,W.I.WU,G.P.VIGERS,B.J.BRANDHUBER,      
JRNL        AUTH 4 N.J.SKELTON                                                  
JRNL        TITL   DISCOVERY OF SPIROCYCLIC SULFONAMIDES AS POTENT AKT          
JRNL        TITL 2 INHIBITORS WITH EXQUISITE SELECTIVITY AGAINST PKA.           
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  21  2335 2011              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   21420856                                                     
JRNL        DOI    10.1016/J.BMCL.2011.02.098                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0109                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.49                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 18627                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.191                           
REMARK   3   R VALUE            (WORKING SET) : 0.188                           
REMARK   3   FREE R VALUE                     : 0.252                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 947                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.20                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.26                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1124                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.00                       
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2020                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 58                           
REMARK   3   BIN FREE R VALUE                    : 0.2950                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2696                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 41                                      
REMARK   3   SOLVENT ATOMS            : 308                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 40.27                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.11000                                              
REMARK   3    B22 (A**2) : -0.06000                                             
REMARK   3    B33 (A**2) : -2.05000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): NULL          
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.228         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.145         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 5.608         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.944                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.899                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2805 ; 0.007 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3781 ; 1.040 ; 1.987       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   328 ; 5.498 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   135 ;33.286 ;23.556       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   503 ;13.739 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    19 ;19.283 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   392 ; 0.072 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2125 ; 0.004 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1640 ; 0.419 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  2643 ; 0.808 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1165 ; 1.098 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1138 ; 1.911 ; 4.500       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3QKM COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-FEB-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB063763.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-MAR-06                          
REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
REMARK 200  PH                             : 7.8                                
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 FR-E SUPERBRIGHT            
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : AREA DETECTOR                      
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 19600                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.3                               
REMARK 200  DATA REDUNDANCY                : 4.900                              
REMARK 200  R MERGE                    (I) : 0.16000                            
REMARK 200  R SYM                      (I) : 0.14000                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.7000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.32                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 91.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.38000                            
REMARK 200  R SYM FOR SHELL            (I) : 0.34000                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.300                              
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.50                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.59                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 9.7MG/ML PROTEIN, 0.6MM GSK-3 BETA       
REMARK 280  PEPTIDE, 1MM MG-AMPPNP, 10MM DTT, 22% PEG 4K, 10% ISOPROPANOL,      
REMARK 280  0.1M HEPES, PH 7.8, UNDER OIL, TEMPERATURE 293K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       23.52150            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       74.99050            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       28.96900            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       74.99050            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       23.52150            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       28.96900            
REMARK 290   SMTRY3   4  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: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A   140                                                      
REMARK 465     ALA A   141                                                      
REMARK 465     MET A   142                                                      
REMARK 465     ALA A   143                                                      
REMARK 465     PRO A   452                                                      
REMARK 465     ASP A   453                                                      
REMARK 465     GLN A   454                                                      
REMARK 465     ASP A   455                                                      
REMARK 465     ASP A   456                                                      
REMARK 465     THR A   479                                                      
REMARK 465     ALA A   480                                                      
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    LEU A 153      -61.40    -97.58                                   
REMARK 500    THR A 219     -167.50   -105.24                                   
REMARK 500    ARG A 243      -53.03     73.11                                   
REMARK 500    ARG A 273      -16.64     71.02                                   
REMARK 500    ASP A 292       92.07     70.66                                   
REMARK 500    ASP A 302     -114.88     51.91                                   
REMARK 500    ASP A 325      146.19     87.46                                   
REMARK 500    ASP A 398     -124.19     52.21                                   
REMARK 500    GLN A 428       45.17    -90.55                                   
REMARK 500    THR A 450      -65.49   -137.54                                   
REMARK 500    PHE A 472       56.47    -99.73                                   
REMARK 500    ASP A 473       28.35   -140.46                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 548        DISTANCE =  5.61 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SM9 A 1                   
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3OCB   RELATED DB: PDB                                   
DBREF  3QKM A  144   480  UNP    P31749   AKT1_HUMAN     144    480             
SEQADV 3QKM GLY A  140  UNP  P31749              EXPRESSION TAG                 
SEQADV 3QKM ALA A  141  UNP  P31749              EXPRESSION TAG                 
SEQADV 3QKM MET A  142  UNP  P31749              EXPRESSION TAG                 
SEQADV 3QKM ALA A  143  UNP  P31749              EXPRESSION TAG                 
SEQADV 3QKM ASP A  473  UNP  P31749    SER   473 ENGINEERED MUTATION            
SEQADV 3QKM SER A  478  UNP  P31749    GLY   478 CONFLICT                       
SEQRES   1 A  341  GLY ALA MET ALA ARG VAL THR MET ASN GLU PHE GLU TYR          
SEQRES   2 A  341  LEU LYS LEU LEU GLY LYS GLY THR PHE GLY LYS VAL ILE          
SEQRES   3 A  341  LEU VAL LYS GLU LYS ALA THR GLY ARG TYR TYR ALA MET          
SEQRES   4 A  341  LYS ILE LEU LYS LYS GLU VAL ILE VAL ALA LYS ASP GLU          
SEQRES   5 A  341  VAL ALA HIS THR LEU THR GLU ASN ARG VAL LEU GLN ASN          
SEQRES   6 A  341  SER ARG HIS PRO PHE LEU THR ALA LEU LYS TYR SER PHE          
SEQRES   7 A  341  GLN THR HIS ASP ARG LEU CYS PHE VAL MET GLU TYR ALA          
SEQRES   8 A  341  ASN GLY GLY GLU LEU PHE PHE HIS LEU SER ARG GLU ARG          
SEQRES   9 A  341  VAL PHE SER GLU ASP ARG ALA ARG PHE TYR GLY ALA GLU          
SEQRES  10 A  341  ILE VAL SER ALA LEU ASP TYR LEU HIS SER GLU LYS ASN          
SEQRES  11 A  341  VAL VAL TYR ARG ASP LEU LYS LEU GLU ASN LEU MET LEU          
SEQRES  12 A  341  ASP LYS ASP GLY HIS ILE LYS ILE THR ASP PHE GLY LEU          
SEQRES  13 A  341  CYS LYS GLU GLY ILE LYS ASP GLY ALA THR MET LYS TPO          
SEQRES  14 A  341  PHE CYS GLY THR PRO GLU TYR LEU ALA PRO GLU VAL LEU          
SEQRES  15 A  341  GLU ASP ASN ASP TYR GLY ARG ALA VAL ASP TRP TRP GLY          
SEQRES  16 A  341  LEU GLY VAL VAL MET TYR GLU MET MET CYS GLY ARG LEU          
SEQRES  17 A  341  PRO PHE TYR ASN GLN ASP HIS GLU LYS LEU PHE GLU LEU          
SEQRES  18 A  341  ILE LEU MET GLU GLU ILE ARG PHE PRO ARG THR LEU GLY          
SEQRES  19 A  341  PRO GLU ALA LYS SER LEU LEU SER GLY LEU LEU LYS LYS          
SEQRES  20 A  341  ASP PRO LYS GLN ARG LEU GLY GLY GLY SER GLU ASP ALA          
SEQRES  21 A  341  LYS GLU ILE MET GLN HIS ARG PHE PHE ALA GLY ILE VAL          
SEQRES  22 A  341  TRP GLN HIS VAL TYR GLU LYS LYS LEU SER PRO PRO PHE          
SEQRES  23 A  341  LYS PRO GLN VAL THR SER GLU THR ASP THR ARG TYR PHE          
SEQRES  24 A  341  ASP GLU GLU PHE THR ALA GLN MET ILE THR ILE THR PRO          
SEQRES  25 A  341  PRO ASP GLN ASP ASP SER MET GLU CYS VAL ASP SER GLU          
SEQRES  26 A  341  ARG ARG PRO HIS PHE PRO GLN PHE ASP TYR SER ALA SER          
SEQRES  27 A  341  SER THR ALA                                                  
MODRES 3QKM TPO A  308  THR  PHOSPHOTHREONINE                                   
HET    TPO  A 308      11                                                       
HET    SM9  A   1      41                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     SM9 N-(2-ETHOXYETHYL)-N-{(2S)-2-HYDROXY-3-[(5R)-2-                   
HETNAM   2 SM9  (QUINAZOLIN-4-YL)-2,7-DIAZASPIRO[4.5]DEC-7-YL]PROPYL}-          
HETNAM   3 SM9  2,6-DIMETHYLBENZENESULFONAMIDE                                  
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   2  SM9    C31 H43 N5 O4 S                                              
FORMUL   3  HOH   *308(H2 O)                                                    
HELIX    1   1 THR A  146  ASN A  148  5                                   3    
HELIX    2   2 LYS A  183  LYS A  189  1                                   7    
HELIX    3   3 GLU A  191  SER A  205  1                                  15    
HELIX    4   4 GLU A  234  ARG A  243  1                                  10    
HELIX    5   5 SER A  246  ASN A  269  1                                  24    
HELIX    6   6 LYS A  276  GLU A  278  5                                   3    
HELIX    7   7 THR A  312  LEU A  316  5                                   5    
HELIX    8   8 ALA A  317  ASP A  323  1                                   7    
HELIX    9   9 ALA A  329  GLY A  345  1                                  17    
HELIX   10  10 ASP A  353  GLU A  364  1                                  12    
HELIX   11  11 GLY A  373  LEU A  384  1                                  12    
HELIX   12  12 ASP A  398  GLN A  404  1                                   7    
HELIX   13  13 HIS A  405  ALA A  409  5                                   5    
HELIX   14  14 VAL A  412  GLU A  418  1                                   7    
HELIX   15  15 ASP A  439  ALA A  444  1                                   6    
SHEET    1   A 6 PHE A 150  GLY A 159  0                                        
SHEET    2   A 6 GLY A 162  GLU A 169 -1  O  GLY A 162   N  GLY A 159           
SHEET    3   A 6 TYR A 175  LYS A 182 -1  O  ILE A 180   N  LYS A 163           
SHEET    4   A 6 ARG A 222  GLU A 228 -1  O  LEU A 223   N  LEU A 181           
SHEET    5   A 6 LEU A 213  GLN A 218 -1  N  LYS A 214   O  VAL A 226           
SHEET    6   A 6 ASP A 473  SER A 475 -1  O  TYR A 474   N  SER A 216           
SHEET    1   B 2 LEU A 280  LEU A 282  0                                        
SHEET    2   B 2 ILE A 288  ILE A 290 -1  O  LYS A 289   N  MET A 281           
LINK         C   LYS A 307                 N   TPO A 308     1555   1555  1.33  
LINK         C   TPO A 308                 N   PHE A 309     1555   1555  1.33  
SITE     1 AC1 23 GLY A 157  LYS A 158  GLY A 159  THR A 160                    
SITE     2 AC1 23 PHE A 161  GLY A 162  LYS A 163  VAL A 164                    
SITE     3 AC1 23 ALA A 177  LYS A 179  GLU A 191  THR A 211                    
SITE     4 AC1 23 MET A 227  GLU A 228  TYR A 229  ALA A 230                    
SITE     5 AC1 23 GLU A 234  GLU A 278  MET A 281  ASP A 292                    
SITE     6 AC1 23 PHE A 438  HOH A 510  HOH A 629                               
CRYST1   47.043   57.938  149.981  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.021257  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017260  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006668        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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