GenomeNet

Database: PDB
Entry: 2KIT
LinkDB: 2KIT
Original site: 2KIT 
HEADER    TRANSFERASE                             11-MAY-09   2KIT              
TITLE     THE SOLUTION STRUCTURE OF THE REDUCED YEAST TOR1 FATC DOMAIN BOUND TO 
TITLE    2 DPC MICELLES AT 298K                                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE TOR1;                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: YEAST TOR1 FATC DOMAIN;                                    
COMPND   5 SYNONYM: PHOSPHATIDYLINOSITOL KINASE HOMOLOG TOR1, TARGET OF         
COMPND   6 RAPAMYCIN KINASE 1, DOMINANT RAPAMYCIN RESISTANCE PROTEIN 1;         
COMPND   7 EC: 2.7.11.1;                                                        
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;                       
SOURCE   3 ORGANISM_COMMON: YEAST;                                              
SOURCE   4 ORGANISM_TAXID: 4932;                                                
SOURCE   5 GENE: DRR1, J1803, TOR1, YJR066W;                                    
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VARIANT: ROSETTA (DE3);                            
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PLASMID;                                   
SOURCE  11 EXPRESSION_SYSTEM_PLASMID: PGEV2                                     
KEYWDS    PROTEIN, DPC MICELLE, MEMBRANE-MIMETIC, ATP-BINDING, CELL CYCLE, CELL 
KEYWDS   2 MEMBRANE, KINASE, MEMBRANE, NUCLEOTIDE-BINDING, SERINE/THREONINE-    
KEYWDS   3 PROTEIN KINASE, TRANSFERASE, VACUOLE                                 
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    S.A.DAMES                                                             
REVDAT   3   14-DEC-16 2KIT    1       TITLE  VERSN                             
REVDAT   2   16-MAR-10 2KIT    1       JRNL                                     
REVDAT   1   19-JAN-10 2KIT    0                                                
JRNL        AUTH   S.A.DAMES                                                    
JRNL        TITL   STRUCTURAL BASIS FOR THE ASSOCIATION OF THE REDOX-SENSITIVE  
JRNL        TITL 2 TARGET OF RAPAMYCIN FATC DOMAIN WITH MEMBRANE-MIMETIC        
JRNL        TITL 3 MICELLES.                                                    
JRNL        REF    J.BIOL.CHEM.                  V. 285  7766 2010              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   20042596                                                     
JRNL        DOI    10.1074/JBC.M109.058404                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR_NIH 2.16.0                                    
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2KIT COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-JUN-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB101172.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : 150                                
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.5 MM [U-13C; U-15N] Y1FATC-1,    
REMARK 210                                   95% H2O/5% D2O                     
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   3D HNCA; 3D HCCH-TOCSY; 3D 1H-15N  
REMARK 210                                   NOESY; 3D 1H-13C NOESY; 3D HACAHB  
REMARK 210                                   -COSY; 3D HNHB; {15N} SED 1H-13C   
REMARK 210                                   HSQC; {13C'} SED 1H-13C HSQC; 15N  
REMARK 210                                   T1; 15N T2; {1H}-15N-NOE           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : X-PLOR_NIH 2.16.0, NMRVIEW         
REMARK 210                                   5.2.2_01, NMRPIPE, NMRDRAW,        
REMARK 210                                   PROCHECKNMR, MOLMOL, XWINNMR 3.5,  
REMARK 210                                   TENSOR2 2                          
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS,            
REMARK 210                                   SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST ENERGY  
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
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    GLN A     8     H    LEU A    12              1.46            
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  1 LEU A   3      164.38    -47.37                                   
REMARK 500  1 ASP A   4     -177.68    -68.31                                   
REMARK 500  1 PRO A   6       30.31    -87.33                                   
REMARK 500  1 VAL A   9      -70.99    -46.60                                   
REMARK 500  1 HIS A  25      -63.36    -95.86                                   
REMARK 500  1 TYR A  26      -70.07    -55.64                                   
REMARK 500  1 TRP A  29     -168.92   -127.28                                   
REMARK 500  1 PHE A  32      -70.19    -81.47                                   
REMARK 500  2 LEU A   3      171.82    -58.83                                   
REMARK 500  2 ASP A   4     -177.86    -61.54                                   
REMARK 500  2 VAL A   9      -71.19    -46.30                                   
REMARK 500  2 HIS A  25      -65.13    -95.73                                   
REMARK 500  2 TYR A  26      -70.14    -44.03                                   
REMARK 500  3 GLU A   2     -118.18    -76.19                                   
REMARK 500  3 VAL A   9      -71.21    -48.50                                   
REMARK 500  3 HIS A  25      -60.38    -95.35                                   
REMARK 500  3 TYR A  26      -70.21    -53.07                                   
REMARK 500  3 TRP A  29     -162.59   -125.92                                   
REMARK 500  4 ASP A   4     -178.95    -66.65                                   
REMARK 500  4 VAL A   9      -70.70    -49.11                                   
REMARK 500  4 HIS A  25      -68.30    -96.83                                   
REMARK 500  4 TYR A  26      -70.86    -43.22                                   
REMARK 500  4 TRP A  29     -162.55   -123.90                                   
REMARK 500  4 PHE A  32      -71.22    -82.88                                   
REMARK 500  5 GLU A   2      -77.31    -74.36                                   
REMARK 500  5 VAL A   9      -70.75    -44.71                                   
REMARK 500  5 HIS A  25      -65.56    -95.43                                   
REMARK 500  5 PHE A  32      -71.71    -83.56                                   
REMARK 500  6 ASP A   4     -175.43    -60.46                                   
REMARK 500  6 PRO A   6       44.16    -88.64                                   
REMARK 500  6 VAL A   9      -70.76    -44.90                                   
REMARK 500  6 LEU A  22      -70.44    -66.06                                   
REMARK 500  6 HIS A  25      -64.98    -96.19                                   
REMARK 500  6 TRP A  29     -162.48   -125.00                                   
REMARK 500  6 PHE A  32      -70.47    -81.09                                   
REMARK 500  7 LEU A   3      154.65    -45.42                                   
REMARK 500  7 VAL A   9      -71.04    -52.96                                   
REMARK 500  7 HIS A  25      -65.52    -96.07                                   
REMARK 500  7 TYR A  26      -70.76    -51.62                                   
REMARK 500  7 TRP A  29     -164.20   -129.90                                   
REMARK 500  7 PHE A  32      -70.46    -84.41                                   
REMARK 500  8 GLU A   2     -166.38    -58.54                                   
REMARK 500  8 VAL A   9      -71.11    -50.16                                   
REMARK 500  8 HIS A  25      -60.75    -96.34                                   
REMARK 500  8 TYR A  26      -70.34    -52.03                                   
REMARK 500  8 TRP A  29     -167.81   -119.18                                   
REMARK 500  8 PHE A  32      -73.26    -86.82                                   
REMARK 500  9 GLU A   2      -76.31    -72.04                                   
REMARK 500  9 VAL A   9      -71.12    -45.62                                   
REMARK 500  9 HIS A  25      -64.99    -95.63                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     108 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6228   RELATED DB: BMRB                                  
REMARK 900 OXIDIZED YEAST TOR1 FATC DOMAIN IN SOLUTION, 298K                    
REMARK 900 RELATED ID: 1W1N   RELATED DB: PDB                                   
REMARK 900 OXIDIZED YEAST TOR1 FATC DOMAIN IN SOLUTION, 298K                    
REMARK 900 RELATED ID: 16284   RELATED DB: BMRB                                 
REMARK 900 OXIDIZED YEAST TOR1 FATC DOMAIN BOUND TO DPC MICELLES, 318K          
REMARK 900 RELATED ID: 2KIO   RELATED DB: PDB                                   
REMARK 900 OXIDIZED YEAST TOR1 FATC DOMAIN BOUND TO DPC MICELLES, 318K          
REMARK 900 RELATED ID: 16295   RELATED DB: BMRB                                 
REMARK 900 REDUCED YEAST TOR1 FATC DOMAIN BOUND TO DPC MICELLES AT 298K         
DBREF  2KIT A    1    33  UNP    P35169   TOR1_YEAST    2438   2470             
SEQRES   1 A   33  ASN GLU LEU ASP VAL PRO GLU GLN VAL ASP LYS LEU ILE          
SEQRES   2 A   33  GLN GLN ALA THR SER ILE GLU ARG LEU CYS GLN HIS TYR          
SEQRES   3 A   33  ILE GLY TRP CYS PRO PHE TRP                                  
HELIX    1   1 PRO A    6  ILE A   27  1                                  22    
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system