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Entry: 1T2M
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Original site: 1T2M 
HEADER    PROTEIN BINDING                         22-APR-04   1T2M              
TITLE     SOLUTION STRUCTURE OF THE PDZ DOMAIN OF AF-6                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: AF-6 PROTEIN;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: PDZ DOMAIN;                                                
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 TISSUE: BRAIN;                                                       
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET-22B(+)                                
KEYWDS    CHROMOSOMAL TRANSLOCATION, PROTO-ONCOGENE, PROTEIN BINDING            
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    H.ZHOU,J.H.WU,Y.Q.XU,A.D.HUANG,Y.Y.SHI                                
REVDAT   3   24-FEB-09 1T2M    1       VERSN                                    
REVDAT   2   19-APR-05 1T2M    1       JRNL                                     
REVDAT   1   08-FEB-05 1T2M    0                                                
JRNL        AUTH   H.ZHOU,Y.XU,Y.YANG,A.HUANG,J.WU,Y.SHI                        
JRNL        TITL   SOLUTION STRUCTURE OF AF-6 PDZ DOMAIN AND ITS                
JRNL        TITL 2 INTERACTION WITH THE C-TERMINAL PEPTIDES FROM                
JRNL        TITL 3 NEUREXIN AND BCR                                             
JRNL        REF    J.BIOL.CHEM.                  V. 280 13841 2005              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   15684424                                                     
JRNL        DOI    10.1074/JBC.M411065200                                       
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 STRUCTURE WAS ALSO REFINED WITH       
REMARK   3  CSI VERSION 1.0 (AUTHORS: DAVID S. WISHART)                         
REMARK   4                                                                      
REMARK   4 1T2M COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 26-APR-04.                  
REMARK 100 THE RCSB ID CODE IS RCSB022233.                                      
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                 : 50MM PHOSPHATE, 1MM EDTA           
REMARK 210  PRESSURE                       : 1ATM                               
REMARK 210  SAMPLE CONTENTS                : 50MM PHOSPHATE BUFFER NA; 1MM      
REMARK 210                                   EDTA; 90% H2O, 10% D2O             
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY, 3D_        
REMARK 210                                   15N-SEPARATED_NOESY                
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DMX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE 2.2, CNS 1.1, MOLMOL       
REMARK 210                                   2K.2, SPARKY 3                     
REMARK 210   METHOD USED                   : SIMULATED ANNEALING,               
REMARK 210                                   MOLECULAR 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: STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR          
REMARK 210  SPECTROSCOPY                                                        
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 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     LEU A    94                                                      
REMARK 465     GLU A    95                                                      
REMARK 465     HIS A    96                                                      
REMARK 465     HIS A    97                                                      
REMARK 465     HIS A    98                                                      
REMARK 465     HIS A    99                                                      
REMARK 465     HIS A   100                                                      
REMARK 465     HIS A   101                                                      
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 ASN A  15       47.08   -163.40                                   
REMARK 500  1 LYS A  31     -158.81   -122.10                                   
REMARK 500  1 ARG A  50      -67.82   -106.26                                   
REMARK 500  1 LEU A  58      -62.71   -109.07                                   
REMARK 500  1 LEU A  65       51.19    -96.86                                   
REMARK 500  2 PRO A   4     -166.20    -69.86                                   
REMARK 500  2 ASN A  15       32.26   -152.87                                   
REMARK 500  2 LYS A  31     -147.44   -123.66                                   
REMARK 500  2 LEU A  58      -63.12   -108.25                                   
REMARK 500  2 ARG A  79       56.81    -95.35                                   
REMARK 500  2 GLN A  91     -165.78   -101.28                                   
REMARK 500  3 LYS A   2       96.58     64.00                                   
REMARK 500  3 GLU A   3       78.82     59.11                                   
REMARK 500  3 GLN A  14       56.80    -92.82                                   
REMARK 500  3 MET A  17      -68.34   -138.71                                   
REMARK 500  3 LYS A  31     -155.43   -121.47                                   
REMARK 500  3 ARG A  79       44.30    -92.71                                   
REMARK 500  3 LYS A  90       87.95    -66.45                                   
REMARK 500  3 GLN A  91     -168.16   -110.55                                   
REMARK 500  4 LYS A   2       75.42     64.27                                   
REMARK 500  4 GLU A   3      146.29     68.45                                   
REMARK 500  4 GLN A  14       68.69   -101.04                                   
REMARK 500  4 ARG A  79       65.10   -101.72                                   
REMARK 500  4 LYS A  90       83.57    -66.83                                   
REMARK 500  4 GLN A  91     -168.49   -108.02                                   
REMARK 500  5 GLU A   3       98.05     61.94                                   
REMARK 500  5 PRO A   4     -178.19    -59.93                                   
REMARK 500  5 MET A  17      -59.11   -127.32                                   
REMARK 500  5 LYS A  31     -151.54   -124.01                                   
REMARK 500  5 LYS A  90       83.97    -66.20                                   
REMARK 500  6 GLN A  14       73.16   -115.06                                   
REMARK 500  6 MET A  17      -65.21   -100.72                                   
REMARK 500  6 LEU A  58      -54.76   -145.18                                   
REMARK 500  6 LYS A  90       91.56    -66.28                                   
REMARK 500  6 GLN A  91     -165.87   -113.07                                   
REMARK 500  7 ASN A  15       42.54   -160.32                                   
REMARK 500  7 ASP A  30       37.26    -95.22                                   
REMARK 500  7 LYS A  31     -148.50   -140.21                                   
REMARK 500  7 LYS A  41      109.01    -59.58                                   
REMARK 500  7 ARG A  50      -51.39   -144.10                                   
REMARK 500  7 LEU A  58      -63.63    -95.18                                   
REMARK 500  7 ARG A  79       58.02    -91.21                                   
REMARK 500  8 ASN A  15       38.57   -164.91                                   
REMARK 500  8 MET A  17      -66.47   -129.60                                   
REMARK 500  8 LYS A  31     -154.38   -120.99                                   
REMARK 500  8 ARG A  50      -51.03   -120.57                                   
REMARK 500  8 VAL A  66       87.07    -67.58                                   
REMARK 500  8 ARG A  79       49.18    -89.17                                   
REMARK 500  8 GLN A  91     -169.90   -161.30                                   
REMARK 500  9 ASN A  15       42.54   -166.21                                   
REMARK 500  9 GLN A  29     -165.80   -122.65                                   
REMARK 500  9 ASP A  30       20.39   -169.84                                   
REMARK 500  9 LEU A  58      -64.02    -90.35                                   
REMARK 500  9 ARG A  79       57.65    -90.90                                   
REMARK 500  9 SER A  81     -167.20   -108.43                                   
REMARK 500 10 LYS A  13       94.01    -69.09                                   
REMARK 500 10 MET A  17      -73.02    -87.27                                   
REMARK 500 10 GLN A  29     -163.01   -117.68                                   
REMARK 500 10 ASP A  30       20.64   -170.29                                   
REMARK 500 10 ARG A  50      -67.13   -146.27                                   
REMARK 500 10 ALA A  52     -162.20   -129.81                                   
REMARK 500 10 SER A  81     -169.76   -102.00                                   
REMARK 500 11 PRO A   4      170.61    -58.00                                   
REMARK 500 11 ASN A  15       42.66   -154.13                                   
REMARK 500 11 ALA A  44      -62.20   -100.08                                   
REMARK 500 11 ARG A  79       59.96    -93.77                                   
REMARK 500 11 SER A  81     -169.17    -71.99                                   
REMARK 500 11 GLN A  91     -159.41   -155.54                                   
REMARK 500 12 ASN A  15       43.19   -161.39                                   
REMARK 500 12 ASP A  30       30.80    -95.15                                   
REMARK 500 12 LYS A  31     -148.20   -130.96                                   
REMARK 500 12 ARG A  50       31.89   -142.79                                   
REMARK 500 12 ARG A  79       40.33    -93.44                                   
REMARK 500 12 SER A  81     -165.02   -103.57                                   
REMARK 500 12 GLN A  91     -159.28   -148.01                                   
REMARK 500 13 GLU A   3      114.19     67.29                                   
REMARK 500 13 PRO A   4      176.35    -55.70                                   
REMARK 500 13 ASN A  15       43.21   -161.73                                   
REMARK 500 13 LYS A  31     -158.51   -118.06                                   
REMARK 500 13 VAL A  60     -167.61   -102.90                                   
REMARK 500 13 ASP A  61       68.81    -67.22                                   
REMARK 500 13 LEU A  65       68.60   -102.02                                   
REMARK 500 14 LEU A  58      -61.38    -95.64                                   
REMARK 500 14 ARG A  79       49.67    -87.10                                   
REMARK 500 14 SER A  81     -168.10   -101.87                                   
REMARK 500 14 GLN A  91     -165.80   -161.19                                   
REMARK 500 15 LYS A   2       29.85   -158.62                                   
REMARK 500 15 LYS A  13      103.76    -56.25                                   
REMARK 500 15 ASN A  15       38.81   -149.54                                   
REMARK 500 15 LYS A  31     -149.58   -124.21                                   
REMARK 500 15 LEU A  58      -60.56   -105.99                                   
REMARK 500 15 ARG A  79       49.54    -89.79                                   
REMARK 500 15 GLN A  91     -167.01   -163.12                                   
REMARK 500 16 LYS A   2       52.90    -90.14                                   
REMARK 500 16 GLN A  14       66.10   -102.59                                   
REMARK 500 16 MET A  17      -72.99   -147.61                                   
REMARK 500 16 GLN A  29     -164.65   -123.94                                   
REMARK 500 16 ASP A  30       21.24   -173.39                                   
REMARK 500 16 LEU A  58      -59.59   -120.80                                   
REMARK 500 16 ARG A  79       59.03    -90.68                                   
REMARK 500 16 SER A  81     -165.69    -79.40                                   
REMARK 500 17 LYS A   2      136.45     69.08                                   
REMARK 500 17 PRO A   4      170.36    -55.83                                   
REMARK 500 17 MET A  17      -73.48   -112.31                                   
REMARK 500 17 GLN A  29     -159.80   -133.49                                   
REMARK 500 17 ASP A  30       31.68   -173.78                                   
REMARK 500 17 LEU A  58      -61.40   -108.47                                   
REMARK 500 17 LEU A  65       76.89   -100.74                                   
REMARK 500 17 ARG A  79       48.24    -91.52                                   
REMARK 500 17 GLN A  91     -166.77   -160.96                                   
REMARK 500 18 ASN A  15       44.12   -160.39                                   
REMARK 500 18 LYS A  31     -157.77   -120.29                                   
REMARK 500 18 ARG A  50      -50.90   -123.37                                   
REMARK 500 18 ARG A  79       46.04    -88.81                                   
REMARK 500 19 LYS A   2      156.85     67.08                                   
REMARK 500 19 ASN A  15       37.40   -158.01                                   
REMARK 500 19 GLN A  29     -163.11   -118.81                                   
REMARK 500 19 ASP A  30       18.71   -168.13                                   
REMARK 500 19 LYS A  41       91.08    -68.28                                   
REMARK 500 19 ARG A  50      -50.62   -143.18                                   
REMARK 500 19 LEU A  58      -55.93   -120.41                                   
REMARK 500 19 ARG A  79       51.68    -91.19                                   
REMARK 500 19 SER A  81     -165.50   -110.58                                   
REMARK 500 20 GLU A   3      102.22     64.66                                   
REMARK 500 20 ASN A  15       36.30   -154.46                                   
REMARK 500 20 ARG A  50      -49.58   -133.88                                   
REMARK 500 20 ALA A  52     -169.47   -126.73                                   
REMARK 500 20 LEU A  58      -58.49   -121.05                                   
REMARK 500 20 GLU A  75      -39.93    -37.88                                   
REMARK 500 20 ARG A  79       31.93    -90.85                                   
REMARK 500 20 SER A  81     -160.68   -129.35                                   
REMARK 500 20 GLN A  91     -165.71   -124.55                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  1T2M A    2    93  UNP    P55196   AFAD_HUMAN     987   1077             
SEQADV 1T2M MET A    1  UNP  P55196              INITIATING METHIONINE          
SEQADV 1T2M LEU A   94  UNP  P55196              EXPRESSION TAG                 
SEQADV 1T2M GLU A   95  UNP  P55196              EXPRESSION TAG                 
SEQADV 1T2M HIS A   96  UNP  P55196              EXPRESSION TAG                 
SEQADV 1T2M HIS A   97  UNP  P55196              EXPRESSION TAG                 
SEQADV 1T2M HIS A   98  UNP  P55196              EXPRESSION TAG                 
SEQADV 1T2M HIS A   99  UNP  P55196              EXPRESSION TAG                 
SEQADV 1T2M HIS A  100  UNP  P55196              EXPRESSION TAG                 
SEQADV 1T2M HIS A  101  UNP  P55196              EXPRESSION TAG                 
SEQRES   1 A  101  MET LYS GLU PRO GLU ILE ILE THR VAL THR LEU LYS LYS          
SEQRES   2 A  101  GLN ASN GLY MET GLY LEU SER ILE VAL ALA ALA LYS GLY          
SEQRES   3 A  101  ALA GLY GLN ASP LYS LEU GLY ILE TYR VAL LYS SER VAL          
SEQRES   4 A  101  VAL LYS GLY GLY ALA ALA ASP VAL ASP GLY ARG LEU ALA          
SEQRES   5 A  101  ALA GLY ASP GLN LEU LEU SER VAL ASP GLY ARG SER LEU          
SEQRES   6 A  101  VAL GLY LEU SER GLN GLU ARG ALA ALA GLU LEU MET THR          
SEQRES   7 A  101  ARG THR SER SER VAL VAL THR LEU GLU VAL ALA LYS GLN          
SEQRES   8 A  101  GLY ALA LEU GLU HIS HIS HIS HIS HIS HIS                      
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 5 GLU A   5  LYS A  12  0                                        
SHEET    2   A 5 VAL A  83  LYS A  90 -1  O  VAL A  84   N  LEU A  11           
SHEET    3   A 5 ASP A  55  VAL A  60 -1  N  GLN A  56   O  ALA A  89           
SHEET    4   A 5 GLY A  33  VAL A  39 -1  N  VAL A  36   O  ASP A  55           
SHEET    5   A 5 LEU A  19  ALA A  24 -1  N  VAL A  22   O  TYR A  35           
SHEET    1   B 4 GLU A   5  LYS A  12  0                                        
SHEET    2   B 4 VAL A  83  LYS A  90 -1  O  VAL A  84   N  LEU A  11           
SHEET    3   B 4 ASP A  55  VAL A  60 -1  N  GLN A  56   O  ALA A  89           
SHEET    4   B 4 ARG A  63  SER A  64 -1  O  ARG A  63   N  VAL A  60           
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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