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Database: PDB
Entry: 2KWI
LinkDB: 2KWI
Original site: 2KWI 
HEADER    TRANSPORT PROTEIN, PROTEIN BINDING      12-APR-10   2KWI              
TITLE     RALB-RLIP76 (RALBP1) COMPLEX                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: RAS-RELATED PROTEIN RAL-B;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 8-185;                                        
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: YES;                                                       
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: RALA-BINDING PROTEIN 1;                                    
COMPND   9 CHAIN: B;                                                            
COMPND  10 FRAGMENT: UNP RESIDUES 393-446;                                      
COMPND  11 SYNONYM: RALBP1, RAL-INTERACTING PROTEIN 1, 76 KDA RAL-INTERACTING   
COMPND  12 PROTEIN, DINITROPHENYL S-GLUTATHIONE ATPASE, DNP-SG ATPASE;          
COMPND  13 ENGINEERED: YES;                                                     
COMPND  14 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: RALB;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET16B;                                    
SOURCE   9 MOL_ID: 2;                                                           
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
SOURCE  12 ORGANISM_TAXID: 9606;                                                
SOURCE  13 GENE: RALBP1, RLIP1, RLIP76;                                         
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  16 EXPRESSION_SYSTEM_VECTOR: PGEX2T                                     
KEYWDS    TRANSPORT PROTEIN, PROTEIN BINDING                                    
EXPDTA    SOLUTION NMR                                                          
NUMMDL    51                                                                    
AUTHOR    R.B.FENWICK,L.J.CAMPBELL,K.RAJASEKAR,S.PRASANNAN,D.NIETLISPACH,       
AUTHOR   2 J.CAMONIS,D.OWEN,H.R.MOTT                                            
REVDAT   1   01-SEP-10 2KWI    0                                                
JRNL        AUTH   R.B.FENWICK,L.J.CAMPBELL,K.RAJASEKAR,S.PRASANNAN,            
JRNL        AUTH 2 D.NIETLISPACH,J.CAMONIS,D.OWEN,H.R.MOTT                      
JRNL        TITL   THE RALB-RLIP76 COMPLEX REVEALS A NOVEL MODE OF RAL-EFFECTOR 
JRNL        TITL 2 INTERACTION                                                  
JRNL        REF    STRUCTURE                     V.  18   985 2010              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   20696399                                                     
JRNL        DOI    10.1016/J.STR.2010.05.013                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2KWI COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-MAY-10.                  
REMARK 100 THE RCSB ID CODE IS RCSB101660.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.8                                
REMARK 210  IONIC STRENGTH                 : 0.15                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 50 MM SODIUM PHOSPHATE-1, 100 MM   
REMARK 210                                   POTASSIUM CHLORIDE-2, 1 MM         
REMARK 210                                   MAGNESIUM CHLORIDE-3, 0.05 %       
REMARK 210                                   SODIUM AZIDE-4, 0.8 MM [U-99%      
REMARK 210                                   13C; U-99% 15N] RALB-5, 0.8 MM     
REMARK 210                                   RLIP76-6, 90% H2O/10% D2O; 50 MM   
REMARK 210                                   SODIUM PHOSPHATE-7, 100 MM         
REMARK 210                                   POTASSIUM CHLORIDE-8, 1 MM         
REMARK 210                                   MAGNESIUM CHLORIDE-9, 0.05 %       
REMARK 210                                   SODIUM AZIDE-10, 0.8 MM [U-99%     
REMARK 210                                   15N] RALB-11, 0.8 MM RLIP76-12,    
REMARK 210                                   90% H2O/10% D2O; 50 MM SODIUM      
REMARK 210                                   PHOSPHATE-13, 100 MM POTASSIUM     
REMARK 210                                   CHLORIDE-14, 1 MM MAGNESIUM        
REMARK 210                                   CHLORIDE-15, 0.05 % SODIUM AZIDE-  
REMARK 210                                   16, 0.8 MM [U-99% 13C; U-99% 15N]  
REMARK 210                                   RLIP76-17, 0.8 MM RALB-18, 90%     
REMARK 210                                   H2O/10% D2O; 50 MM SODIUM          
REMARK 210                                   PHOSPHATE-19, 100 MM POTASSIUM     
REMARK 210                                   CHLORIDE-20, 1 MM MAGNESIUM        
REMARK 210                                   CHLORIDE-21, 0.05 % SODIUM AZIDE-  
REMARK 210                                   22, 0.8 MM [U-99% 15N] RLIP76-23,  
REMARK 210                                   0.8 MM RALB-24, 90% H2O/10% D2O    
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D HNCA; 3D        
REMARK 210                                   HNCO; 3D HN(CO)CA; 3D HNCACB; 3D   
REMARK 210                                   CBCA(CO)NH; 3D H(CCO)NH; 2D 1H-    
REMARK 210                                   13C HSQC; 3D HCCH-TOCSY; 3D 1H-    
REMARK 210                                   15N NOESY; 3D 1H-13C NOESY; 3D     
REMARK 210                                   HBHA(CO)NH                         
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ; 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : AZARA, ANALYSIS, ARIA, CNS         
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 51                                 
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 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   HA   ALA A    77    HD21  ASN A    81              1.44            
REMARK 500  HG22  THR A    96    HD23  LEU A   132              1.50            
REMARK 500   HZ2  LYS A    27     OD1  ASP A    68              1.51            
REMARK 500   HB2  LYS A   120     HG3  LYS A   179              1.51            
REMARK 500  HD22  LEU A    32    HG22  VAL A    40              1.55            
REMARK 500   HG   SER A    94     HB2  LYS A   129              1.56            
REMARK 500   HZ1  LYS A   115     OE2  GLU A   118              1.58            
REMARK 500   HZ3  LYS B   442     OE2  GLU B   445              1.59            
REMARK 500   HZ1  LYS A    54     OE1  GLU A    61              1.59            
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 VAL A  25      -51.75     71.23                                   
REMARK 500  1 PRO A  45     -104.47    -27.67                                   
REMARK 500  1 LEU A  72      -58.26   -142.14                                   
REMARK 500  1 GLU A  73      -53.96    176.08                                   
REMARK 500  1 ASP A  74      -72.03    -57.11                                   
REMARK 500  1 SER A  85       37.97    -91.37                                   
REMARK 500  1 GLU A  87      -74.48    -65.22                                   
REMARK 500  1 ALA A 116      -31.43   -151.26                                   
REMARK 500  1 ASP A 119      -82.76    -66.18                                   
REMARK 500  1 LYS A 129       42.15     77.09                                   
REMARK 500  1 GLU A 133      -77.66     62.20                                   
REMARK 500  1 ARG A 162       66.43     61.44                                   
REMARK 500  1 SER A 182      173.91     64.79                                   
REMARK 500  1 GLU A 183      -73.62   -107.73                                   
REMARK 500  1 SER B 392       28.22   -157.47                                   
REMARK 500  2 GLN A   9      -69.31   -161.77                                   
REMARK 500  2 SER A  10       15.10   -154.74                                   
REMARK 500  2 SER A  11       92.62     67.07                                   
REMARK 500  2 VAL A  25      -51.95     70.16                                   
REMARK 500  2 TYR A  36     -105.26    -96.31                                   
REMARK 500  2 ASP A  37      -30.86    177.79                                   
REMARK 500  2 TYR A  43      100.73   -166.95                                   
REMARK 500  2 ASP A  58       81.27     36.82                                   
REMARK 500  2 ARG A  79      -65.43    -92.34                                   
REMARK 500  2 PHE A  83     -159.49    -79.88                                   
REMARK 500  2 ARG A  84      -69.45     69.38                                   
REMARK 500  2 GLU A  87      -71.83   -105.27                                   
REMARK 500  2 LYS A 115      -87.73   -121.55                                   
REMARK 500  2 ALA A 116      -74.47     66.15                                   
REMARK 500  2 GLU A 117       42.31    -85.35                                   
REMARK 500  2 ASP A 119      -48.51     75.23                                   
REMARK 500  2 LYS A 129       63.83     62.98                                   
REMARK 500  2 GLU A 133      -67.48     67.55                                   
REMARK 500  2 VAL A 152     -168.50   -126.08                                   
REMARK 500  2 SER A 182      167.07     70.44                                   
REMARK 500  2 GLU B 393      -71.59    -74.29                                   
REMARK 500  3 GLN A   9     -153.10   -141.88                                   
REMARK 500  3 LEU A  12       43.63    -85.24                                   
REMARK 500  3 VAL A  25      -52.13     68.31                                   
REMARK 500  3 ASP A  42      101.79   -160.47                                   
REMARK 500  3 PRO A  45       96.63    -52.45                                   
REMARK 500  3 THR A  46       65.14   -153.96                                   
REMARK 500  3 ASP A  58       75.50     46.58                                   
REMARK 500  3 ASP A  74      -73.97    -74.60                                   
REMARK 500  3 ARG A  79      -63.87    -91.61                                   
REMARK 500  3 GLU A  87      -75.13   -155.96                                   
REMARK 500  3 LYS A 115     -102.03   -127.82                                   
REMARK 500  3 ALA A 116      -42.77     68.24                                   
REMARK 500  3 GLU A 117       34.60    -79.21                                   
REMARK 500  3 GLU A 118      -96.23    -97.98                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     839 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 TYR A   36     ASP A   37         20      -149.31                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GNP A 500                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 501                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 15525   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: 15803   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: 2KWH   RELATED DB: PDB                                   
DBREF  2KWI A    8   185  UNP    P11234   RALB_HUMAN       8    185             
DBREF  2KWI B  393   446  UNP    Q15311   RBP1_HUMAN     393    446             
SEQADV 2KWI LEU A   72  UNP  P11234    GLN    72 ENGINEERED                     
SEQADV 2KWI GLY B  391  UNP  Q15311              EXPRESSION TAG                 
SEQADV 2KWI SER B  392  UNP  Q15311              EXPRESSION TAG                 
SEQADV 2KWI SER B  411  UNP  Q15311    CYS   411 ENGINEERED                     
SEQRES   1 A  178  GLY GLN SER SER LEU ALA LEU HIS LYS VAL ILE MET VAL          
SEQRES   2 A  178  GLY SER GLY GLY VAL GLY LYS SER ALA LEU THR LEU GLN          
SEQRES   3 A  178  PHE MET TYR ASP GLU PHE VAL GLU ASP TYR GLU PRO THR          
SEQRES   4 A  178  LYS ALA ASP SER TYR ARG LYS LYS VAL VAL LEU ASP GLY          
SEQRES   5 A  178  GLU GLU VAL GLN ILE ASP ILE LEU ASP THR ALA GLY LEU          
SEQRES   6 A  178  GLU ASP TYR ALA ALA ILE ARG ASP ASN TYR PHE ARG SER          
SEQRES   7 A  178  GLY GLU GLY PHE LEU LEU VAL PHE SER ILE THR GLU HIS          
SEQRES   8 A  178  GLU SER PHE THR ALA THR ALA GLU PHE ARG GLU GLN ILE          
SEQRES   9 A  178  LEU ARG VAL LYS ALA GLU GLU ASP LYS ILE PRO LEU LEU          
SEQRES  10 A  178  VAL VAL GLY ASN LYS SER ASP LEU GLU GLU ARG ARG GLN          
SEQRES  11 A  178  VAL PRO VAL GLU GLU ALA ARG SER LYS ALA GLU GLU TRP          
SEQRES  12 A  178  GLY VAL GLN TYR VAL GLU THR SER ALA LYS THR ARG ALA          
SEQRES  13 A  178  ASN VAL ASP LYS VAL PHE PHE ASP LEU MET ARG GLU ILE          
SEQRES  14 A  178  ARG THR LYS LYS MET SER GLU ASN LYS                          
SEQRES   1 B   56  GLY SER GLU THR GLN ALA GLY ILE LYS GLU GLU ILE ARG          
SEQRES   2 B   56  ARG GLN GLU PHE LEU LEU ASN SER LEU HIS ARG ASP LEU          
SEQRES   3 B   56  GLN GLY GLY ILE LYS ASP LEU SER LYS GLU GLU ARG LEU          
SEQRES   4 B   56  TRP GLU VAL GLN ARG ILE LEU THR ALA LEU LYS ARG LYS          
SEQRES   5 B   56  LEU ARG GLU ALA                                              
HET    GNP  A 500      45                                                       
HET     MG  A 501       1                                                       
HETNAM     GNP PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER                      
HETNAM      MG MAGNESIUM ION                                                    
FORMUL   3  GNP    C10 H17 N6 O13 P3                                            
FORMUL   4   MG    MG 2+                                                        
FORMUL   5  HOH   *2(H2 O)                                                      
HELIX    1   1 SER A   28  ASP A   37  1                                  10    
HELIX    2   2 TYR A   75  ASP A   80  1                                   6    
HELIX    3   3 GLU A   97  LYS A  115  1                                  19    
HELIX    4   4 PRO A  139  GLY A  151  1                                  13    
HELIX    5   5 ASN A  164  SER A  182  1                                  19    
HELIX    6   6 SER B  392  GLY B  418  1                                  27    
HELIX    7   7 ASP B  422  ALA B  446  1                                  25    
SHEET    1   A 6 ARG A  52  LEU A  57  0                                        
SHEET    2   A 6 GLU A  60  ASP A  68 -1  O  VAL A  62   N  VAL A  55           
SHEET    3   A 6 LEU A  14  VAL A  20  1  N  HIS A  15   O  ASP A  65           
SHEET    4   A 6 GLY A  88  SER A  94  1  O  LEU A  90   N  ILE A  18           
SHEET    5   A 6 LEU A 123  ASN A 128  1  O  VAL A 126   N  LEU A  91           
SHEET    6   A 6 TYR A 154  GLU A 156  1  O  VAL A 155   N  GLY A 127           
SITE     1 AC1 16 GLY A  24  GLY A  26  SER A  28  ALA A  29                    
SITE     2 AC1 16 PHE A  39  GLU A  44  PRO A  45  THR A  46                    
SITE     3 AC1 16 ASN A 128  LYS A 129  ASP A 131  SER A 158                    
SITE     4 AC1 16 ALA A 159  LYS A 160   MG A 501  HOH A 503                    
SITE     1 AC2  6 SER A  28  THR A  46  ASP A  68  GNP A 500                    
SITE     2 AC2  6 HOH A 502  HOH A 503                                          
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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