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Database: PDB
Entry: 2AIN
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Original site: 2AIN 
HEADER    CELL ADHESION/TRANSFERASE               30-JUL-05   2AIN              
TITLE     SOLUTION STRUCTURE OF THE AF-6 PDZ DOMAIN COMPLEXED WITH THE          
TITLE    2 C-TERMINAL PEPTIDE FROM THE BCR PROTEIN                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: AFADIN;                                                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: AF-6 PDZ DOMAIN;                                           
COMPND   5 SYNONYM: AF-6 PROTEIN;                                               
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: 6-MER PEPTIDE FROM BREAKPOINT CLUSTER REGION               
COMPND   9 PROTEIN;                                                             
COMPND  10 CHAIN: B;                                                            
COMPND  11 FRAGMENT: C-TERMINAL PEPTIDE;                                        
COMPND  12 EC: 2.7.1.-;                                                         
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 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET22B (+);                               
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 SYNTHETIC: YES;                                                      
SOURCE  12 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HUMANS.             
KEYWDS    AF-6 PDZ DOMAIN/BCR COMPLEX, CELL ADHESION/TRANSFERASE                
KEYWDS   2 COMPLEX                                                              
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    Q.CHEN,J.WU,Y.SHI                                                     
REVDAT   3   19-JAN-10 2AIN    1       JRNL                                     
REVDAT   2   24-FEB-09 2AIN    1       VERSN                                    
REVDAT   1   18-JUL-06 2AIN    0                                                
JRNL        AUTH   Q.CHEN,X.NIU,Y.XU,J.WU,Y.SHI                                 
JRNL        TITL   SOLUTION STRUCTURE AND BACKBONE DYNAMICS OF THE              
JRNL        TITL 2 AF-6 PDZ DOMAIN/BCR PEPTIDE COMPLEX.                         
JRNL        REF    PROTEIN SCI.                  V.  16  1053 2007              
JRNL        REFN                   ISSN 0961-8368                               
JRNL        PMID   17473018                                                     
JRNL        DOI    10.1110/PS.062440607                                         
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3                 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,        
REMARK   3                 RICE,SIMONSON,WARREN                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE COMPLEX STRUCTURE IS SOLVED           
REMARK   3  USING A TOTAL OF 1606 EXPERIMENTAL RESTRAINTS THAT INCLUDES         
REMARK   3  1471 INTRAMOLECULAR NOES, 61 INTERMOLECULAR NOES AND 74             
REMARK   3  DIHEDRAL ANGLES RESTRAINTS                                          
REMARK   4                                                                      
REMARK   4 2AIN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 03-AUG-05.                  
REMARK 100 THE RCSB ID CODE IS RCSB033938.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 5.9                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : 1ATM                               
REMARK 210  SAMPLE CONTENTS                : 2.0MM 15N, 13C-LABELED AF-6        
REMARK 210                                   PDZ DOMAIN, 50MM PHOSPHATE         
REMARK 210                                   BUFFER (PH 5.9), 1MM EDTA, 10%     
REMARK 210                                   (V/V) D2O                          
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY; 3D_        
REMARK 210                                   15N-SEPARATED_NOESY; DQF-COSY      
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : DMX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE 2.2, SPARKY 3, CNS         
REMARK 210                                   1.1, CSI 1.0, MOLMOL 2K.2          
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY, SIMULATED       
REMARK 210                                   ANNEALING, MOLECULAR DYNAMICS,     
REMARK 210                                   TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: INTERMOLECULAR INTERACTIONS WERE IDENTIFIED IN A 13C/        
REMARK 210  15N-FILTERED (F1), 13C-EDITED(F3) 3D NOESY SPECTRUM                 
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 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 LYS A   2       41.43   -159.49                                   
REMARK 500  1 GLU A   3       98.97     62.18                                   
REMARK 500  1 PRO A   4     -173.77    -67.31                                   
REMARK 500  1 ASN A  15       37.42   -168.41                                   
REMARK 500  1 ARG A  50      -61.87   -133.16                                   
REMARK 500  1 LEU A  58      -59.31   -126.52                                   
REMARK 500  1 ARG A  79       43.93    -82.96                                   
REMARK 500  2 LYS A   2     -174.31     62.55                                   
REMARK 500  2 PRO A   4     -164.42    -62.66                                   
REMARK 500  2 LYS A  13       96.75    -68.26                                   
REMARK 500  2 ALA A  44      -60.47    -95.25                                   
REMARK 500  2 ARG A  50       30.79   -141.02                                   
REMARK 500  2 ARG A  79       44.45    -92.42                                   
REMARK 500  2 SER A  81     -164.66   -103.07                                   
REMARK 500  3 PRO A   4     -178.53    -58.36                                   
REMARK 500  3 GLN A  14      -60.75    -92.11                                   
REMARK 500  3 ASN A  15       36.38   -157.86                                   
REMARK 500  3 LEU A  65       42.22   -109.11                                   
REMARK 500  3 ARG A  79       42.67    -91.31                                   
REMARK 500  3 SER B 101      100.84    179.53                                   
REMARK 500  4 LYS A   2       82.50     63.54                                   
REMARK 500  4 PRO A   4     -171.47    -62.50                                   
REMARK 500  4 ASN A  15       44.82   -163.68                                   
REMARK 500  4 LEU A  58      -58.83   -122.41                                   
REMARK 500  4 VAL A  66       83.62    -68.88                                   
REMARK 500  4 THR B 102     -151.89    -98.96                                   
REMARK 500  4 GLU B 103       44.89   -174.11                                   
REMARK 500  5 ASN A  15       42.86   -161.58                                   
REMARK 500  5 LEU A  58      -55.95   -127.00                                   
REMARK 500  5 ARG A  79       32.82    -96.47                                   
REMARK 500  5 PHE B 100       31.58   -170.54                                   
REMARK 500  5 SER B 101       43.45    168.98                                   
REMARK 500  6 ASN A  15       38.11   -158.99                                   
REMARK 500  6 SER A  38      125.54   -178.00                                   
REMARK 500  6 LEU A  58      -55.52   -140.21                                   
REMARK 500  6 LEU A  65       43.67    -96.33                                   
REMARK 500  6 ARG A  79       47.48    -84.20                                   
REMARK 500  7 PRO A   4     -166.02    -62.71                                   
REMARK 500  7 SER A  38      137.83   -175.34                                   
REMARK 500  7 LEU A  58      -53.26   -141.48                                   
REMARK 500  7 LYS A  90       91.37    -69.02                                   
REMARK 500  7 PHE B 100       94.03     70.05                                   
REMARK 500  7 SER B 101      -50.90   -154.23                                   
REMARK 500  7 THR B 102     -172.74     53.65                                   
REMARK 500  7 GLU B 103       51.94    179.35                                   
REMARK 500  8 PRO A   4     -172.18    -69.98                                   
REMARK 500  8 GLN A  14      -58.66   -131.98                                   
REMARK 500  8 ARG A  50      -66.99   -128.24                                   
REMARK 500  8 LEU A  58      -59.02   -148.18                                   
REMARK 500  8 VAL A  66       73.43   -107.39                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     126 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1T2M   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF THE AF-6 PDZ DOMAIN                            
DBREF  2AIN A    2    93  UNP    P55196   AFAD_HUMAN     987   1077             
DBREF  2AIN B   99   104  UNP    P11274   BCR_HUMAN     1266   1271             
SEQADV 2AIN MET A    1  UNP  P55196              INITIATING METHIONINE          
SEQRES   1 A   93  MET LYS GLU PRO GLU ILE ILE THR VAL THR LEU LYS LYS          
SEQRES   2 A   93  GLN ASN GLY MET GLY LEU SER ILE VAL ALA ALA LYS GLY          
SEQRES   3 A   93  ALA GLY GLN ASP LYS LEU GLY ILE TYR VAL LYS SER VAL          
SEQRES   4 A   93  VAL LYS GLY GLY ALA ALA ASP VAL ASP GLY ARG LEU ALA          
SEQRES   5 A   93  ALA GLY ASP GLN LEU LEU SER VAL ASP GLY ARG SER LEU          
SEQRES   6 A   93  VAL GLY LEU SER GLN GLU ARG ALA ALA GLU LEU MET THR          
SEQRES   7 A   93  ARG THR SER SER VAL VAL THR LEU GLU VAL ALA LYS GLN          
SEQRES   8 A   93  GLY ALA                                                      
SEQRES   1 B    6  LEU PHE SER THR GLU VAL                                      
HELIX    1   1 GLY A   43  GLY A   49  1                                   7    
HELIX    2   2 SER A   69  ARG A   79  1                                  11    
SHEET    1   A 4 GLU A   5  LYS A  12  0                                        
SHEET    2   A 4 VAL A  83  LYS A  90 -1  O  VAL A  88   N  ILE A   7           
SHEET    3   A 4 GLN A  56  VAL A  60 -1  N  SER A  59   O  GLU A  87           
SHEET    4   A 4 ARG A  63  SER A  64 -1  O  ARG A  63   N  VAL A  60           
SHEET    1   B 3 GLY A  33  VAL A  39  0                                        
SHEET    2   B 3 LEU A  19  ALA A  24 -1  N  SER A  20   O  SER A  38           
SHEET    3   B 3 SER B 101  VAL B 104 -1  O  THR B 102   N  ILE A  21           
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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