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Database: PDB
Entry: 2GTO
LinkDB: 2GTO
Original site: 2GTO 
HEADER    SIGNALING PROTEIN                       28-APR-06   2GTO              
TITLE     OXIDIZED FORM OF ADAP HSH3-N                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FYN-BINDING PROTEIN;                                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: HSH3-N (OXIDIZED);                                         
COMPND   5 SYNONYM: ADAP, FYN-T-BINDING PROTEIN, FYB-120/130,                   
COMPND   6 P120/P130, SLP-76-ASSOCIATED PHOSPHOPROTEIN, SLAP-130;               
COMPND   7 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: FYB, SLAP130;                                                  
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    HELICALLY EXTENDED SH3 DOMAIN (HSH3), SIGNALING PROTEIN               
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    C.FREUND,J.ZIMMERMANN,R.KUEHNE                                        
REVDAT   3   24-FEB-09 2GTO    1       VERSN                                    
REVDAT   2   26-JUN-07 2GTO    1       JRNL                                     
REVDAT   1   05-JUN-07 2GTO    0                                                
JRNL        AUTH   J.ZIMMERMANN,R.KUHNE,M.SYLVESTER,C.FREUND                    
JRNL        TITL   REDOX-REGULATED CONFORMATIONAL CHANGES IN AN SH3             
JRNL        TITL 2 DOMAIN                                                       
JRNL        REF    BIOCHEMISTRY                  V.  46  6971 2007              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   17511475                                                     
JRNL        DOI    10.1021/BI700437R                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   J.ZIMMERMANN,C.FREUND                                        
REMARK   1  TITL   NMR ASSIGNMENT OF THE REDUCED AND OXIDIZED FORMS             
REMARK   1  TITL 2 OF THE HUMAN ADAP HSH3-1 DOMAIN.                             
REMARK   1  REF    J.BIOMOL.NMR                  V.  32    94 2005              
REMARK   1  REFN                   ISSN 0925-2738                               
REMARK   1  PMID   16041492                                                     
REMARK   1  DOI    10.1007/S10858-005-3984-1                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR                                               
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2GTO COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-MAY-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB037536.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.4                                
REMARK 210  IONIC STRENGTH                 : 150 MM NACL                        
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : UNIFORM (RANDOM) LABELING          
REMARK 210                                   WITH 15N; UNIFORM (RANDOM)         
REMARK 210                                   LABELING WITH 15N, 13C             
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_15N-SEPARATED_NOESY, 3D_        
REMARK 210                                   13C-SEPARATED_NOESY                
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DRX, AVANCE                        
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XWINNMR, AZARA, ANSIG 3.3, X-      
REMARK 210                                   PLOR                               
REMARK 210   METHOD USED                   : SIMULATED ANNEALING WITH           
REMARK 210                                   XPLOR NHI FOLLOWED BY WATER        
REMARK 210                                   REFINEMENT                         
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : CLOSEST TO AVERAGE AFTER           
REMARK 210                                   WATER REFINEMENT                   
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500 16 CYS A  35   CB    CYS A  35   SG      0.103                       
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 GLU A   4      -63.38   -145.68                                   
REMARK 500  1 GLU A   7       87.17     58.05                                   
REMARK 500  1 GLU A   9     -153.60   -114.55                                   
REMARK 500  1 LYS A  20       75.48     60.84                                   
REMARK 500  1 THR A  22      104.94    -56.21                                   
REMARK 500  1 CYS A  35      178.56     70.29                                   
REMARK 500  1 PRO A  61      -26.81    -38.50                                   
REMARK 500  1 LEU A  91       84.56     64.72                                   
REMARK 500  1 LEU A  95       72.75     57.55                                   
REMARK 500  2 LYS A   2      -83.47   -124.52                                   
REMARK 500  2 GLU A   4      -36.57   -132.69                                   
REMARK 500  2 LYS A  20       74.44     53.92                                   
REMARK 500  2 THR A  22      109.78    -56.33                                   
REMARK 500  2 CYS A  35      169.47     70.91                                   
REMARK 500  2 SER A  45       40.30    -81.07                                   
REMARK 500  2 PRO A  61      105.40    -46.74                                   
REMARK 500  2 GLU A  62      -58.58   -162.94                                   
REMARK 500  2 LEU A  89      -63.59   -103.06                                   
REMARK 500  2 LEU A  95      -51.59   -165.33                                   
REMARK 500  3 LYS A   2      -50.80   -141.76                                   
REMARK 500  3 LYS A   6      -49.20    179.37                                   
REMARK 500  3 GLU A   7       74.99   -178.27                                   
REMARK 500  3 LYS A  20       78.62     56.29                                   
REMARK 500  3 CYS A  35      162.87     72.64                                   
REMARK 500  3 LEU A  91      -73.10   -101.03                                   
REMARK 500  3 LYS A  92       52.39   -166.76                                   
REMARK 500  3 ASP A  94      -96.21     55.20                                   
REMARK 500  4 GLU A   4      115.10     64.59                                   
REMARK 500  4 LYS A  10        6.15    -67.74                                   
REMARK 500  4 LYS A  20       81.10     55.35                                   
REMARK 500  4 THR A  22       96.07     46.83                                   
REMARK 500  4 CYS A  35      167.74     74.32                                   
REMARK 500  4 SER A  45       47.07    -81.12                                   
REMARK 500  4 PRO A  61      -28.54    -34.20                                   
REMARK 500  4 LYS A  93      -44.19   -148.81                                   
REMARK 500  5 LYS A  10      -60.82   -107.74                                   
REMARK 500  5 LYS A  20       75.22     65.66                                   
REMARK 500  5 THR A  22       84.70    -68.35                                   
REMARK 500  5 GLN A  26      -81.48   -133.83                                   
REMARK 500  5 VAL A  27      152.77    178.74                                   
REMARK 500  5 CYS A  35      175.87     58.39                                   
REMARK 500  5 PRO A  61      -37.46    -36.24                                   
REMARK 500  6 GLU A   4      170.41     65.83                                   
REMARK 500  6 LYS A  20       74.39     59.94                                   
REMARK 500  6 THR A  22       90.51    -69.42                                   
REMARK 500  6 CYS A  35     -179.14     68.10                                   
REMARK 500  6 GLU A  62      -24.62     72.20                                   
REMARK 500  6 LYS A  90      -49.09   -177.47                                   
REMARK 500  6 LYS A  93       38.45   -146.22                                   
REMARK 500  7 LYS A   6       14.98     80.43                                   
REMARK 500  7 LYS A  20       77.59     62.39                                   
REMARK 500  7 CYS A  35      177.64     70.78                                   
REMARK 500  7 SER A  45       43.81    -82.96                                   
REMARK 500  7 ASN A  60      140.83    -39.58                                   
REMARK 500  7 PRO A  61      -25.53    -35.60                                   
REMARK 500  7 LYS A  92       27.52   -149.03                                   
REMARK 500  7 LEU A  95       76.63     60.58                                   
REMARK 500  8 LYS A   2      -60.72   -105.87                                   
REMARK 500  8 LYS A   3      -53.13     74.47                                   
REMARK 500  8 GLU A   7       76.16     45.68                                   
REMARK 500  8 LYS A  20       72.22     53.37                                   
REMARK 500  8 CYS A  35     -179.32     67.91                                   
REMARK 500  8 SER A  45       38.45    -89.89                                   
REMARK 500  8 GLU A  62      -47.20   -177.52                                   
REMARK 500  8 LYS A  90       95.63     64.68                                   
REMARK 500  8 LEU A  95       86.23     77.25                                   
REMARK 500  9 LYS A   2       81.96     55.86                                   
REMARK 500  9 LYS A   6       76.68   -118.00                                   
REMARK 500  9 LYS A  20       75.20     60.89                                   
REMARK 500  9 THR A  22      -69.12     64.79                                   
REMARK 500  9 ILE A  25      -48.09   -138.66                                   
REMARK 500  9 GLN A  26      123.65     71.01                                   
REMARK 500  9 CYS A  35      175.90     69.45                                   
REMARK 500  9 SER A  45       45.17    -81.62                                   
REMARK 500  9 PRO A  61       47.66    -63.39                                   
REMARK 500 10 GLN A   5      -68.85   -125.25                                   
REMARK 500 10 LYS A   8       72.09     59.27                                   
REMARK 500 10 GLU A   9      -62.79    173.96                                   
REMARK 500 10 LYS A  20       76.04     61.16                                   
REMARK 500 10 ILE A  25      -76.82   -106.37                                   
REMARK 500 10 GLN A  26      141.12     72.41                                   
REMARK 500 10 CYS A  35      164.94     63.73                                   
REMARK 500 10 PRO A  61      -52.64    -19.68                                   
REMARK 500 10 LYS A  93      112.02   -160.40                                   
REMARK 500 11 LYS A   3       72.77   -115.86                                   
REMARK 500 11 GLN A   5       85.38     58.37                                   
REMARK 500 11 GLU A   9       99.12     69.07                                   
REMARK 500 11 LYS A  20       75.52     57.37                                   
REMARK 500 11 CYS A  35      174.67     61.26                                   
REMARK 500 11 LYS A  90      -70.35   -106.81                                   
REMARK 500 11 LEU A  91       89.37     51.96                                   
REMARK 500 11 ASP A  94       27.73   -172.13                                   
REMARK 500 12 LYS A   3       25.51   -147.11                                   
REMARK 500 12 GLU A   4     -147.14   -101.02                                   
REMARK 500 12 GLN A   5       34.64     72.41                                   
REMARK 500 12 LYS A  20       74.68     55.41                                   
REMARK 500 12 GLN A  26      161.84     70.96                                   
REMARK 500 12 CYS A  35      167.42     71.22                                   
REMARK 500 12 PRO A  61      103.76    -59.14                                   
REMARK 500 12 GLU A  62      -12.45     69.97                                   
REMARK 500 12 LEU A  91      -76.27     70.37                                   
REMARK 500 12 LYS A  92      -43.32   -171.19                                   
REMARK 500 12 LYS A  93       91.57     62.44                                   
REMARK 500 12 LEU A  95      -48.32   -168.17                                   
REMARK 500 13 LYS A  20       79.53     59.97                                   
REMARK 500 13 THR A  22      -47.55     60.41                                   
REMARK 500 13 GLN A  26      -93.71   -110.93                                   
REMARK 500 13 VAL A  27      149.40    170.92                                   
REMARK 500 13 CYS A  35      178.46     68.73                                   
REMARK 500 13 PRO A  61      136.75    -21.91                                   
REMARK 500 13 GLU A  62      -35.60     87.52                                   
REMARK 500 13 LYS A  90      -32.35     74.12                                   
REMARK 500 13 LEU A  95       93.13     63.12                                   
REMARK 500 14 GLN A  26      -84.31   -110.14                                   
REMARK 500 14 VAL A  27      136.78   -177.62                                   
REMARK 500 14 CYS A  35     -179.95     68.81                                   
REMARK 500 14 SER A  45       41.95    -85.86                                   
REMARK 500 14 PRO A  61       12.41    -64.23                                   
REMARK 500 14 LEU A  89      -63.94    -93.48                                   
REMARK 500 15 LYS A   2       49.45   -145.33                                   
REMARK 500 15 GLN A   5       95.07     64.96                                   
REMARK 500 15 GLU A   7      -91.12    -87.02                                   
REMARK 500 15 LYS A  20       71.92     59.50                                   
REMARK 500 15 CYS A  35      176.07     70.11                                   
REMARK 500 15 SER A  45       45.89    -85.84                                   
REMARK 500 15 LYS A  93      -82.83   -134.74                                   
REMARK 500 16 GLU A   9       46.13    -72.85                                   
REMARK 500 16 LYS A  20       76.21     51.67                                   
REMARK 500 16 CYS A  35      175.11     71.15                                   
REMARK 500 16 SER A  45       43.91    -88.00                                   
REMARK 500 16 PRO A  61      -78.76    -56.60                                   
REMARK 500 17 GLU A   4      -65.81     75.10                                   
REMARK 500 17 GLN A   5      -59.77     62.78                                   
REMARK 500 17 LYS A  20       75.24     56.54                                   
REMARK 500 17 CYS A  35      164.70     72.74                                   
REMARK 500 17 PRO A  61       94.77    -26.10                                   
REMARK 500 17 GLU A  62      -51.61    173.58                                   
REMARK 500 17 LEU A  89      -64.22   -104.36                                   
REMARK 500 17 LEU A  95      -75.75    -90.53                                   
REMARK 500 18 LYS A   6      -61.74   -102.12                                   
REMARK 500 18 GLU A   7       72.01     40.33                                   
REMARK 500 18 LYS A   8      107.71   -164.79                                   
REMARK 500 18 LYS A  20       73.41     54.08                                   
REMARK 500 18 ILE A  25      -70.59   -127.07                                   
REMARK 500 18 GLN A  26      131.37     70.39                                   
REMARK 500 18 CYS A  35     -174.11     62.50                                   
REMARK 500 18 LYS A  90      131.05     66.94                                   
REMARK 500 18 LEU A  91      109.80     69.37                                   
REMARK 500 19 LYS A   3     -177.67     65.52                                   
REMARK 500 19 LYS A   8       88.86   -160.57                                   
REMARK 500 19 LYS A  20       76.42     58.48                                   
REMARK 500 19 CYS A  35     -175.84     66.45                                   
REMARK 500 19 PRO A  61      -80.73    -58.54                                   
REMARK 500 19 LYS A  90       80.49     53.70                                   
REMARK 500 19 LYS A  93      115.03   -174.75                                   
REMARK 500 19 LEU A  95      102.80   -178.30                                   
REMARK 500 20 LYS A   3      -50.02   -136.82                                   
REMARK 500 20 GLU A   7       25.00   -144.47                                   
REMARK 500 20 PRO A  61       83.88    -63.74                                   
REMARK 500 20 LEU A  95      -74.95   -137.46                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500  6 ARG A  56         0.09    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2GTJ   RELATED DB: PDB                                   
REMARK 900 REDUCED FORM OF THE DOMAIN                                           
DBREF  2GTO A    1    94  UNP    O15117   FYB_HUMAN      486    579             
SEQADV 2GTO LEU A   95  UNP  O15117              CLONING ARTIFACT               
SEQADV 2GTO GLU A   96  UNP  O15117              CLONING ARTIFACT               
SEQRES   1 A   96  GLU LYS LYS GLU GLN LYS GLU LYS GLU LYS LYS GLU GLN          
SEQRES   2 A   96  GLU ILE LYS LYS LYS PHE LYS LEU THR GLY PRO ILE GLN          
SEQRES   3 A   96  VAL ILE HIS LEU ALA LYS ALA CYS CYS ASP VAL LYS GLY          
SEQRES   4 A   96  GLY LYS ASN GLU LEU SER PHE LYS GLN GLY GLU GLN ILE          
SEQRES   5 A   96  GLU ILE ILE ARG ILE THR ASP ASN PRO GLU GLY LYS TRP          
SEQRES   6 A   96  LEU GLY ARG THR ALA ARG GLY SER TYR GLY TYR ILE LYS          
SEQRES   7 A   96  THR THR ALA VAL GLU ILE ASP TYR ASP SER LEU LYS LEU          
SEQRES   8 A   96  LYS LYS ASP LEU GLU                                          
HELIX    1   1 LYS A   10  PHE A   19  1                                  10    
HELIX    2   2 TYR A   86  LEU A   91  1                                   6    
SHEET    1   A 4 HIS A  29  ALA A  33  0                                        
SHEET    2   A 4 GLU A  50  ARG A  56 -1  O  GLU A  50   N  ALA A  33           
SHEET    3   A 4 TRP A  65  THR A  69 -1  O  ARG A  68   N  GLU A  53           
SHEET    4   A 4 TYR A  74  ILE A  77 -1  O  GLY A  75   N  GLY A  67           
SSBOND   1 CYS A   34    CYS A   35                          1555   1555  2.10  
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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