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Database: PDB
Entry: 2KK1
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Original site: 2KK1 
HEADER    TRANSFERASE                             14-JUN-09   2KK1              
TITLE     SOLUTION STRUCTURE OF C-TERMINAL DOMAIN OF TYROSINE-PROTEIN KINASE    
TITLE    2 ABL2 FROM HOMO SAPIENS, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM     
TITLE    3 (NESG) TARGET HR5537A                                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE ABL2;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: SEQUENCE DATABASE RESIDUES 1058-1182;                      
COMPND   5 SYNONYM: ABELSON MURINE LEUKEMIA VIRAL ONCOGENE HOMOLOG 2, ABELSON-  
COMPND   6 RELATED GENE PROTEIN, TYROSINE KINASE ARG;                           
COMPND   7 EC: 2.7.10.2;                                                        
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: ABL2, ABLL, ARG;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET 14-15C                                 
KEYWDS    METHODS DEVELOPMENT, TYROSIN PROTEIN KINASE ABL2, F-ACTIN BINDING     
KEYWDS   2 DOMAIN, NESG, ALTERNATIVE SPLICING, ATP-BINDING, CELL ADHESION,      
KEYWDS   3 CYTOPLASM, CYTOSKELETON, KINASE, LIPOPROTEIN, MAGNESIUM, MANGANESE,  
KEYWDS   4 METAL-BINDING, MYRISTATE, NUCLEOTIDE-BINDING, PHOSPHOPROTEIN,        
KEYWDS   5 POLYMORPHISM, SH2 DOMAIN, SH3 DOMAIN, TRANSFERASE, TYROSINE-PROTEIN  
KEYWDS   6 KINASE, STRUCTURAL GENOMICS, PSI-2, PROTEIN STRUCTURE INITIATIVE,    
KEYWDS   7 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    G.LIU,D.WANG,C.NWOSU,L.OWENS,R.XIAO,J.LIU,M.C.BARAN,G.SWAPNA,         
AUTHOR   2 T.B.ACTON,B.ROST,G.T.MONTELIONE,NORTHEAST STRUCTURAL GENOMICS        
AUTHOR   3 CONSORTIUM (NESG)                                                    
REVDAT   3   26-FEB-20 2KK1    1       REMARK SEQADV                            
REVDAT   2   02-MAR-10 2KK1    1       JRNL                                     
REVDAT   1   11-AUG-09 2KK1    0                                                
JRNL        AUTH   G.LIU,Y.J.HUANG,R.XIAO,D.WANG,T.B.ACTON,G.T.MONTELIONE       
JRNL        TITL   NMR STRUCTURE OF F-ACTIN-BINDING DOMAIN OF ARG/ABL2 FROM     
JRNL        TITL 2 HOMO SAPIENS.                                                
JRNL        REF    PROTEINS                      V.  78  1326 2010              
JRNL        REFN                   ISSN 0887-3585                               
JRNL        PMID   20077570                                                     
JRNL        DOI    10.1002/PROT.22656                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.2, CYANA 3.0, AUTOSTRUCTURE 2.1                
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ         
REMARK   3                 (CNS), GUNTERT, MUMENTHALER AND WUTHRICH (CYANA),    
REMARK   3                 HUANG, TEJERO, POWERS AND MONTELIONE                 
REMARK   3                 (AUTOSTRUCTURE)                                      
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2KK1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-JUN-09.                  
REMARK 100 THE DEPOSITION ID IS D_1000101216.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 4.5                                
REMARK 210  IONIC STRENGTH                 : 0.2                                
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1.2 MM [U-100% 15N] PROTEIN, 95%   
REMARK 210                                   H2O/5% D2O; 1.2 MM [U-100% 13C;    
REMARK 210                                   U-100% 15N] PROTEIN, 100% D2O;     
REMARK 210                                   1.2 MM [U-10% 13C; U-100% 15N]     
REMARK 210                                   PROTEIN, 95% H2O/5% D2O            
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   3D CBCA(CO)NH; 3D HNCO; 3D         
REMARK 210                                   HNCACB; 3D 1H-13C NOESY; 3D        
REMARK 210                                   HBHA(CO)NH; 3D C(CO)NH; 3D HCCH-   
REMARK 210                                   TOCSY; 3D 1H-13C-15N SIMUTANEOUS   
REMARK 210                                   NOESY                              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE; INOVA                      
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER; VARIAN                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CYANA 3.0, AUTOSTRUCTURE 2.1,      
REMARK 210                                   AUTOASSIGN 2.1, XEASY 1.3,         
REMARK 210                                   NMRPIPE 1.3, VNMRJ 1.3, TOPSPIN    
REMARK 210                                   1.3                                
REMARK 210   METHOD USED                   : MOLECULAR DYNAMICS, SIMULATED      
REMARK 210                                   ANNEALING, DISTANCE GEOMETRY       
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : TARGET FUNCTION                    
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: 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 HIS A   4      -73.30    -90.91                                   
REMARK 500  1 HIS A   5       59.60    -97.53                                   
REMARK 500  1 ALA A  21      -84.59   -137.41                                   
REMARK 500  1 LYS A  26     -167.77   -106.49                                   
REMARK 500  1 GLN A  27      -51.18   -156.62                                   
REMARK 500  1 ILE A  37      101.71    -55.14                                   
REMARK 500  1 ALA A 108      -74.31     58.87                                   
REMARK 500  1 ALA A 110      -61.00     71.75                                   
REMARK 500  2 ALA A  15      -64.46     70.24                                   
REMARK 500  2 ALA A 108      -39.07     73.19                                   
REMARK 500  3 ALA A  21      -81.60    -65.12                                   
REMARK 500  3 ARG A  23       93.46   -169.59                                   
REMARK 500  3 LYS A  24      -56.97   -130.46                                   
REMARK 500  3 GLN A  27      -85.72   -141.11                                   
REMARK 500  3 ALA A 108      -68.67     63.15                                   
REMARK 500  3 ALA A 110      -56.47     74.04                                   
REMARK 500  4 HIS A   3       99.25   -171.43                                   
REMARK 500  4 HIS A   4      -70.76   -137.17                                   
REMARK 500  4 HIS A  10      118.82   -164.36                                   
REMARK 500  4 ALA A  15      116.29   -167.61                                   
REMARK 500  4 ALA A  21      -76.34    -67.73                                   
REMARK 500  4 GLN A  82       98.11    -68.93                                   
REMARK 500  4 ALA A 108      -68.97     63.17                                   
REMARK 500  4 ALA A 110      -62.03     71.21                                   
REMARK 500  5 HIS A   5        9.22    -69.12                                   
REMARK 500  5 ILE A  37       89.98    -69.11                                   
REMARK 500  6 HIS A   7       27.13   -176.65                                   
REMARK 500  6 MET A  11       91.07    -67.28                                   
REMARK 500  6 ALA A  15       93.15    -59.26                                   
REMARK 500  6 ALA A  16       84.94   -150.67                                   
REMARK 500  6 ALA A  21      -74.57    -56.15                                   
REMARK 500  6 ARG A  23       87.72     60.02                                   
REMARK 500  6 ALA A 108      -68.97     65.93                                   
REMARK 500  6 ALA A 110      -46.12     74.72                                   
REMARK 500  7 ALA A  15      -62.15    -91.72                                   
REMARK 500  7 ALA A  21      -77.14   -141.67                                   
REMARK 500  7 GLN A  27      -53.61   -133.20                                   
REMARK 500  7 ALA A 108       18.09     59.26                                   
REMARK 500  8 ALA A  12     -157.85    -83.51                                   
REMARK 500  8 ASN A  13      -87.17   -102.57                                   
REMARK 500  8 ALA A  16       19.26     59.53                                   
REMARK 500  8 ILE A  37       97.81    -67.86                                   
REMARK 500  8 ALA A 108      -49.73     71.82                                   
REMARK 500  8 ALA A 109        4.85    -69.36                                   
REMARK 500  8 ALA A 110      -59.50     72.22                                   
REMARK 500  9 HIS A   6       77.18   -101.62                                   
REMARK 500  9 SER A   9       88.06    -37.63                                   
REMARK 500  9 GLN A  27      -78.49   -106.66                                   
REMARK 500  9 ALA A 108      -59.31     71.99                                   
REMARK 500 10 HIS A   4      -15.36     67.72                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     111 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 16349   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: HR5537A   RELATED DB: TARGETDB                           
DBREF  2KK1 A   11   135  UNP    P42684   ABL2_HUMAN    1058   1182             
SEQADV 2KK1 MET A    1  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 GLY A    2  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 HIS A    3  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 HIS A    4  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 HIS A    5  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 HIS A    6  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 HIS A    7  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 HIS A    8  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 SER A    9  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 HIS A   10  UNP  P42684              EXPRESSION TAG                 
SEQADV 2KK1 ALA A   15  UNP  P42684    THR  1062 ENGINEERED                     
SEQRES   1 A  135  MET GLY HIS HIS HIS HIS HIS HIS SER HIS MET ALA ASN          
SEQRES   2 A  135  GLY ALA ALA GLY THR LYS VAL ALA LEU ARG LYS THR LYS          
SEQRES   3 A  135  GLN ALA ALA GLU LYS ILE SER ALA ASP LYS ILE SER LYS          
SEQRES   4 A  135  GLU ALA LEU LEU GLU CYS ALA ASP LEU LEU SER SER ALA          
SEQRES   5 A  135  LEU THR GLU PRO VAL PRO ASN SER GLN LEU VAL ASP THR          
SEQRES   6 A  135  GLY HIS GLN LEU LEU ASP TYR CYS SER GLY TYR VAL ASP          
SEQRES   7 A  135  CYS ILE PRO GLN THR ARG ASN LYS PHE ALA PHE ARG GLU          
SEQRES   8 A  135  ALA VAL SER LYS LEU GLU LEU SER LEU GLN GLU LEU GLN          
SEQRES   9 A  135  VAL SER SER ALA ALA ALA GLY VAL PRO GLY THR ASN PRO          
SEQRES  10 A  135  VAL LEU ASN ASN LEU LEU SER CYS VAL GLN GLU ILE SER          
SEQRES  11 A  135  ASP VAL VAL GLN ARG                                          
HELIX    1   1 VAL A   20  THR A   25  1                                   6    
HELIX    2   2 SER A   38  GLU A   55  1                                  18    
HELIX    3   3 PRO A   58  VAL A   77  1                                  20    
HELIX    4   4 ASP A   78  ILE A   80  5                                   3    
HELIX    5   5 GLN A   82  SER A  107  1                                  26    
HELIX    6   6 ALA A  108  ALA A  110  5                                   3    
HELIX    7   7 ASN A  116  VAL A  133  1                                  18    
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                                                                             
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