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Database: PDB
Entry: 2KAW
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Original site: 2KAW 
HEADER    SIGNALING PROTEIN                       17-NOV-08   2KAW              
TITLE     NMR STRUCTURE OF THE MDVL1 PDZ DOMAIN IN COMPLEX WITH ITS INHIBITOR   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SEGMENT POLARITY PROTEIN DISHEVELLED HOMOLOG DVL-1;        
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 248-337, PDZ DOMAIN;                          
COMPND   5 SYNONYM: DISHEVELLED-1, DSH HOMOLOG 1;                               
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: DVL1, DVL;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL-21;                                     
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PET28                                      
KEYWDS    INHIBITOR OF PROTEIN-PROTEIN INTERACTIONS, PROTEIN STRUCTURE, PDZ     
KEYWDS   2 DOMAIN, WNT SIGNALING, DEVELOPMENTAL PROTEIN, WNT SIGNALING PATHWAY, 
KEYWDS   3 SIGNALING PROTEIN                                                    
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    H.J.LEE,Y.SHAO,N.X.WANG,D.L.SHI,J.J.ZHENG                             
REVDAT   2   13-JUL-11 2KAW    1       VERSN                                    
REVDAT   1   15-SEP-09 2KAW    0                                                
JRNL        AUTH   H.J.LEE,N.X.WANG,D.L.SHI,J.J.ZHENG                           
JRNL        TITL   SULINDAC INHIBITS CANONICAL WNT SIGNALING BY BLOCKING THE    
JRNL        TITL 2 PDZ DOMAIN OF THE PROTEIN DISHEVELLED.                       
JRNL        REF    ANGEW.CHEM.INT.ED.ENGL.       V.  48  6448 2009              
JRNL        REFN                   ISSN 1433-7851                               
JRNL        PMID   19637179                                                     
JRNL        DOI    10.1002/ANIE.200902981                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : HADDOCK 1.2                                          
REMARK   3   AUTHORS     : DOMINGUEZ, BOELENS, BONVIN                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NOE DISTANCE VIOLATION (<0.5A)            
REMARK   4                                                                      
REMARK   4 2KAW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-NOV-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB100893.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 293                                
REMARK 210  PH                             : 7.5                                
REMARK 210  IONIC STRENGTH                 : 100                                
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1MM MDVL1 PDZ DOMAIN U-15N,13C,    
REMARK 210                                   10 MM SUZ, 100MM PHOSPHATE BUFFER  
REMARK 210                                   PH 7.5, 90% H2O, 10% D2O           
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-F1_HALF_FILTERED_F2_EDIT;   
REMARK 210                                   2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   3D CBCA(CO)NH; 3D HNCO; 3D HCCH-   
REMARK 210                                   TOCSY                              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE; INOVA                      
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER; VARIAN                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : HADDOCK 1.2, NMRPIPE, SPAKY 3.1    
REMARK 210   METHOD USED                   : SIMULATED ANNEALING, HADDOCK       
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 2000                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LOWEST ENERGY CONFORMATION         
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED WITH HADDOCK USING BASED ON A   
REMARK 210  TOTAL OF 55 RESTRAINTS: 45 INTERMOLECULAR DISTANCE CONTRAINTS, 7    
REMARK 210  INTRAMOLECULAR DISTANCE CONTRAINTS FOR SMALL MOLECULE, AND 3 ARE    
REMARK 210  DISTANCE RESTRAINTS FROM HYDROGEN BONDS                             
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 ASP A  45      -74.14    -95.18                                   
REMARK 500  1 LEU A  55      -64.77   -103.92                                   
REMARK 500  1 ASP A  59      -38.30     77.39                                   
REMARK 500  2 ASP A  45      -69.03    -93.71                                   
REMARK 500  2 LEU A  55      -65.23    -90.62                                   
REMARK 500  2 ASN A  58       64.62     63.32                                   
REMARK 500  2 ASP A  59      -48.04     76.46                                   
REMARK 500  3 ASN A  24     -147.10   -142.05                                   
REMARK 500  3 ARG A  26      -77.34    -74.47                                   
REMARK 500  3 ASP A  45      -71.83    -93.06                                   
REMARK 500  3 ASN A  58       67.83     61.64                                   
REMARK 500  3 ASP A  59      -46.01     72.57                                   
REMARK 500  4 ASP A  45      -70.60   -102.15                                   
REMARK 500  4 ASP A  59      -18.68     74.36                                   
REMARK 500  5 ASN A  24     -139.57   -100.45                                   
REMARK 500  5 ASP A  45      -73.07    -77.76                                   
REMARK 500  5 PRO A  50      106.91    -57.46                                   
REMARK 500  5 LEU A  55      -78.80    -97.52                                   
REMARK 500  5 ASN A  58       71.13     62.60                                   
REMARK 500  5 ASP A  59      -52.35     74.12                                   
REMARK 500  5 ASN A  64       56.66   -119.20                                   
REMARK 500  6 ASN A  24      -92.89   -156.22                                   
REMARK 500  6 ASP A  45      -70.29    -95.85                                   
REMARK 500  6 LEU A  55      -67.75   -102.81                                   
REMARK 500  6 ASN A  58       66.45     63.42                                   
REMARK 500  6 ASP A  59      -44.36     74.91                                   
REMARK 500  7 ASP A  45      -72.76   -100.96                                   
REMARK 500  7 LEU A  55      -71.58   -102.35                                   
REMARK 500  7 ASP A  59      -52.57     76.33                                   
REMARK 500  7 THR A  81       74.88   -109.35                                   
REMARK 500  8 ASN A  24      -92.87   -123.65                                   
REMARK 500  8 ASP A  28       48.23    -82.02                                   
REMARK 500  8 ASP A  45      -74.01   -101.15                                   
REMARK 500  8 LEU A  55      -64.02   -102.97                                   
REMARK 500  8 ASN A  58       75.58     57.98                                   
REMARK 500  8 ASP A  59      -51.76     72.63                                   
REMARK 500  9 ASN A  24     -170.05   -174.86                                   
REMARK 500  9 ARG A  26      -70.09    -77.47                                   
REMARK 500  9 ASP A  28       39.54    -83.25                                   
REMARK 500  9 ASP A  45      -76.19    -96.83                                   
REMARK 500  9 LEU A  55      -69.30    -94.75                                   
REMARK 500  9 ASN A  58       74.52     51.86                                   
REMARK 500  9 ASP A  59      -43.87     75.45                                   
REMARK 500 10 ASN A  24     -160.94   -163.63                                   
REMARK 500 10 ASP A  45      -73.93    -77.41                                   
REMARK 500 10 LEU A  55      -74.79   -104.05                                   
REMARK 500 10 ASN A  58       72.60     60.17                                   
REMARK 500 10 ASP A  59      -45.63     72.90                                   
REMARK 500 11 ASN A  24     -161.33   -174.61                                   
REMARK 500 11 ASP A  28       47.36    -79.70                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      87 RAMACHANDRAN OUTLIERS.                        
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 SUZ A 91                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1MC7   RELATED DB: PDB                                   
REMARK 900 MDVL1 PDZ                                                            
REMARK 900 RELATED ID: 1L6O   RELATED DB: PDB                                   
REMARK 900 XDSH PDZ                                                             
DBREF  2KAW A    1    90  UNP    P51141   DVL1_MOUSE     248    337             
SEQRES   1 A   90  ASN ILE ILE THR VAL THR LEU ASN MET GLU ARG HIS HIS          
SEQRES   2 A   90  PHE LEU GLY ILE SER ILE VAL GLY GLN SER ASN ASP ARG          
SEQRES   3 A   90  GLY ASP GLY GLY ILE TYR ILE GLY SER ILE MET LYS GLY          
SEQRES   4 A   90  GLY ALA VAL ALA ALA ASP GLY ARG ILE GLU PRO GLY ASP          
SEQRES   5 A   90  MET LEU LEU GLN VAL ASN ASP VAL ASN PHE GLU ASN MET          
SEQRES   6 A   90  SER ASN ASP ASP ALA VAL ARG VAL LEU ARG GLU ILE VAL          
SEQRES   7 A   90  SER GLN THR GLY PRO ILE SER LEU THR VAL ALA LYS              
HET    SUZ  A  91      41                                                       
HETNAM     SUZ [(1Z)-5-FLUORO-2-METHYL-1-{4-                                    
HETNAM   2 SUZ  [METHYLSULFINYL]BENZYLIDENE}-1H-INDEN-3-YL]ACETIC ACID          
HETSYN     SUZ SULINDAC                                                         
FORMUL   2  SUZ    C20 H17 F O3 S                                               
HELIX    1   1 SER A   66  SER A   79  1                                  14    
SHEET    1   A 4 ILE A   2  LEU A   7  0                                        
SHEET    2   A 4 ILE A  84  ALA A  89 -1  O  ILE A  84   N  LEU A   7           
SHEET    3   A 4 MET A  53  VAL A  57 -1  N  LEU A  55   O  THR A  87           
SHEET    4   A 4 VAL A  60  ASN A  61 -1  O  VAL A  60   N  VAL A  57           
SHEET    1   B 2 ILE A  17  GLY A  21  0                                        
SHEET    2   B 2 ILE A  31  ILE A  36 -1  O  TYR A  32   N  VAL A  20           
SITE     1 AC1 13 MET A   9  PHE A  14  LEU A  15  GLY A  16                    
SITE     2 AC1 13 ILE A  17  SER A  18  ILE A  19  ASP A  68                    
SITE     3 AC1 13 VAL A  71  ARG A  72  VAL A  73  LEU A  74                    
SITE     4 AC1 13 ARG A  75                                                     
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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