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Database: PDB
Entry: 2LNW
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HEADER    SIGNALING PROTEIN                       05-JAN-12   2LNW              
TITLE     IDENTIFICATION AND STRUCTURAL BASIS FOR A NOVEL INTERACTION BETWEEN   
TITLE    2 VAV2 AND ARAP3                                                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GUANINE NUCLEOTIDE EXCHANGE FACTOR VAV2;                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 659-771;                                      
COMPND   5 SYNONYM: VAV-2;                                                      
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: ARF-GAP WITH RHO-GAP DOMAIN, ANK REPEAT AND PH DOMAIN-     
COMPND   9 CONTAINING PROTEIN 3;                                                
COMPND  10 CHAIN: B;                                                            
COMPND  11 FRAGMENT: UNP RESIDUES 1404-1412;                                    
COMPND  12 SYNONYM: CENTAURIN-DELTA-3, CNT-D3;                                  
COMPND  13 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: VAV2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET28A;                                    
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 SYNTHETIC: YES;                                                      
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED.               
KEYWDS    SIGNALING PROTEIN                                                     
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    B.WU,J.ZHANG,J.WU,Y.SHI                                               
REVDAT   1   21-NOV-12 2LNW    0                                                
JRNL        AUTH   B.WU,F.WANG,J.ZHANG,Z.ZHANG,L.QIN,J.PENG,F.LI,J.LIU,G.LU,    
JRNL        AUTH 2 Q.GONG,X.YAO,J.WU,Y.SHI                                      
JRNL        TITL   IDENTIFICATION AND STRUCTURAL BASIS FOR A NOVEL INTERACTION  
JRNL        TITL 2 BETWEEN VAV2 AND ARAP3.                                      
JRNL        REF    J.STRUCT.BIOL.                V. 180    84 2012              
JRNL        REFN                   ISSN 1047-8477                               
JRNL        PMID   22750419                                                     
JRNL        DOI    10.1016/J.JSB.2012.06.011                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,    
REMARK   3  JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2LNW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 19-JAN-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB102614.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.2                                
REMARK 210  IONIC STRENGTH                 : 120                                
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1 MM [U-100% 13C; U-100% 15N]      
REMARK 210                                   ENTITY_1-1, 3 MM ENTITY_2-2, 5 MM  
REMARK 210                                   POTASSIUM PHOSPHATE-3, 20 MM       
REMARK 210                                   SODIUM PHOSPHATE-4, 5 MM DTT-5, 2  
REMARK 210                                   MM EDTA-6, 75 MM SODIUM CHLORIDE-  
REMARK 210                                   7, 90% H2O/10% D2O; 1 MM [U-100%   
REMARK 210                                   13C; U-100% 15N] ENTITY_1-8, 3 MM  
REMARK 210                                   ENTITY_2-9, 5 MM POTASSIUM         
REMARK 210                                   PHOSPHATE-10, 75 MM SODIUM         
REMARK 210                                   CHLORIDE-11, 5 MM DTT-12, 2 MM     
REMARK 210                                   EDTA-13, 20 MM SODIUM PHOSPHATE-   
REMARK 210                                   14, 100% D2O                       
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D CBCA(CO)NH;     
REMARK 210                                   3D HNCACB; 3D HNCO; 3D HCACO; 3D   
REMARK 210                                   HBHA(CO)NH; 3D C(CO)NH; 3D 1H-15N  
REMARK 210                                   NOESY; 3D H(CCO)NH; 3D HCCH-       
REMARK 210                                   TOCSY; 3D HCCH-COSY; 3D 1H-13C     
REMARK 210                                   NOESY                              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DMX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, SPARKY, CNS               
REMARK 210   METHOD USED                   : 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: DIMERIC                           
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-20                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     MET A   650                                                      
REMARK 465     GLY A   651                                                      
REMARK 465     HIS A   652                                                      
REMARK 465     HIS A   653                                                      
REMARK 465     HIS A   654                                                      
REMARK 465     HIS A   655                                                      
REMARK 465     HIS A   656                                                      
REMARK 465     HIS A   657                                                      
REMARK 465     MET A   658                                                      
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 SER A 663       48.09   -100.41                                   
REMARK 500  1 GLU A 665      118.39     70.04                                   
REMARK 500  1 GLU A 703      -70.51    -91.49                                   
REMARK 500  1 HIS A 730      133.01   -173.05                                   
REMARK 500  1 ALA A 734      -51.90   -143.47                                   
REMARK 500  1 ASP A 760       36.14   -150.25                                   
REMARK 500  1 LYS A 764      -54.89   -128.86                                   
REMARK 500  1 VAL B1407      -73.01    -88.59                                   
REMARK 500  1 PTR B1408     -177.83     58.96                                   
REMARK 500  1 GLU B1410      150.66     66.42                                   
REMARK 500  2 PRO A 661      105.10    -51.39                                   
REMARK 500  2 SER A 663      -60.64   -152.97                                   
REMARK 500  2 PRO A 701       98.15    -48.48                                   
REMARK 500  2 GLU A 703      -52.26   -168.26                                   
REMARK 500  2 ASP A 760       53.86   -155.03                                   
REMARK 500  2 SER A 769       73.08     60.28                                   
REMARK 500  2 ARG A 770       36.12   -160.67                                   
REMARK 500  2 VAL B1407      -59.12     73.80                                   
REMARK 500  3 ARG A 664      -63.72     72.92                                   
REMARK 500  3 GLU A 665      149.50     68.62                                   
REMARK 500  3 ASN A 677       95.95     63.40                                   
REMARK 500  3 SER A 692       30.26    -93.41                                   
REMARK 500  3 PRO A 701       97.74    -50.89                                   
REMARK 500  3 GLU A 703      -65.33    -91.87                                   
REMARK 500  3 HIS A 730      140.95   -176.82                                   
REMARK 500  3 GLU A 733       40.14   -101.78                                   
REMARK 500  3 ASP A 760       43.61   -163.63                                   
REMARK 500  3 LEU A 763       99.49    -65.84                                   
REMARK 500  3 LYS A 764      -66.48    -90.09                                   
REMARK 500  3 SER A 769       70.41     52.88                                   
REMARK 500  3 VAL B1407       83.64     58.19                                   
REMARK 500  4 ARG A 664      -65.18   -139.01                                   
REMARK 500  4 ASP A 726      -80.36     61.73                                   
REMARK 500  4 ASN A 727       30.31   -163.71                                   
REMARK 500  4 ALA A 734      -61.85   -156.34                                   
REMARK 500  4 ASP A 760       41.39   -157.10                                   
REMARK 500  4 PRO A 766     -172.87    -67.86                                   
REMARK 500  4 VAL B1407      -57.30   -131.09                                   
REMARK 500  4 PTR B1408     -176.72     65.77                                   
REMARK 500  5 PRO A 672     -173.51    -58.87                                   
REMARK 500  5 TRP A 673       27.29     44.81                                   
REMARK 500  5 ALA A 691     -167.06     63.38                                   
REMARK 500  5 GLU A 703      -63.04    -99.87                                   
REMARK 500  5 HIS A 730      145.81   -174.24                                   
REMARK 500  5 LYS A 764      -61.44   -140.31                                   
REMARK 500  5 LYS A 768      -63.13   -123.96                                   
REMARK 500  5 SER A 769      134.14    179.43                                   
REMARK 500  5 VAL B1407      -73.48     64.41                                   
REMARK 500  5 PTR B1408      157.52     66.59                                   
REMARK 500  6 ARG A 660       90.74     62.45                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     180 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 18182   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: 2LNX   RELATED DB: PDB                                   
DBREF  2LNW A  659   771  UNP    P52735   VAV2_HUMAN     659    771             
DBREF  2LNW B 1404  1412  UNP    Q8WWN8   ARAP3_HUMAN   1404   1412             
SEQADV 2LNW MET A  650  UNP  P52735              EXPRESSION TAG                 
SEQADV 2LNW GLY A  651  UNP  P52735              EXPRESSION TAG                 
SEQADV 2LNW HIS A  652  UNP  P52735              EXPRESSION TAG                 
SEQADV 2LNW HIS A  653  UNP  P52735              EXPRESSION TAG                 
SEQADV 2LNW HIS A  654  UNP  P52735              EXPRESSION TAG                 
SEQADV 2LNW HIS A  655  UNP  P52735              EXPRESSION TAG                 
SEQADV 2LNW HIS A  656  UNP  P52735              EXPRESSION TAG                 
SEQADV 2LNW HIS A  657  UNP  P52735              EXPRESSION TAG                 
SEQADV 2LNW MET A  658  UNP  P52735              EXPRESSION TAG                 
SEQRES   1 A  122  MET GLY HIS HIS HIS HIS HIS HIS MET SER ARG PRO PRO          
SEQRES   2 A  122  SER ARG GLU ILE ASP TYR THR ALA TYR PRO TRP PHE ALA          
SEQRES   3 A  122  GLY ASN MET GLU ARG GLN GLN THR ASP ASN LEU LEU LYS          
SEQRES   4 A  122  SER HIS ALA SER GLY THR TYR LEU ILE ARG GLU ARG PRO          
SEQRES   5 A  122  ALA GLU ALA GLU ARG PHE ALA ILE SER ILE LYS PHE ASN          
SEQRES   6 A  122  ASP GLU VAL LYS HIS ILE LYS VAL VAL GLU LYS ASP ASN          
SEQRES   7 A  122  TRP ILE HIS ILE THR GLU ALA LYS LYS PHE ASP SER LEU          
SEQRES   8 A  122  LEU GLU LEU VAL GLU TYR TYR GLN CYS HIS SER LEU LYS          
SEQRES   9 A  122  GLU SER PHE LYS GLN LEU ASP THR THR LEU LYS TYR PRO          
SEQRES  10 A  122  TYR LYS SER ARG GLU                                          
SEQRES   1 B    9  GLU GLU PRO VAL PTR GLU GLU VAL GLY                          
MODRES 2LNW PTR B 1408  TYR  O-PHOSPHOTYROSINE                                  
HET    PTR  B1408      24                                                       
HETNAM     PTR O-PHOSPHOTYROSINE                                                
HETSYN     PTR PHOSPHONOTYROSINE                                                
FORMUL   2  PTR    C9 H12 N O6 P                                                
HELIX    1   1 GLU A  679  HIS A  690  1                                  12    
HELIX    2   2 SER A  739  HIS A  750  1                                  12    
HELIX    3   3 SER A  751  SER A  755  5                                   5    
SHEET    1   A 4 TYR A 695  GLU A 699  0                                        
SHEET    2   A 4 GLU A 705  LYS A 712 -1  O  ALA A 708   N  ARG A 698           
SHEET    3   A 4 VAL A 717  LYS A 725 -1  O  ILE A 720   N  ILE A 709           
SHEET    4   A 4 TRP A 728  HIS A 730 -1  O  HIS A 730   N  VAL A 723           
LINK         C   VAL B1407                 N   PTR B1408     1555   1555  1.34  
LINK         C   PTR B1408                 N   GLU B1409     1555   1555  1.34  
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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