GenomeNet

Database: PDB
Entry: 5ZAU
LinkDB: 5ZAU
Original site: 5ZAU 
HEADER    SIGNALING PROTEIN                       09-FEB-18   5ZAU              
TITLE     COMPLEX OF THE HUMAN FYN SH3 AND MONOBODY BINDER                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE FYN;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 85-141;                                       
COMPND   5 SYNONYM: PROTO-ONCOGENE SYN,PROTO-ONCOGENE C-FYN,SRC-LIKE KINASE,SLK,
COMPND   6 P59-FYN;                                                             
COMPND   7 EC: 2.7.10.2;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: MONOBODY BINDER;                                           
COMPND  11 CHAIN: B;                                                            
COMPND  12 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: FYN;                                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 ORGANISM_SCIENTIFIC: SULFOLOBUS SOLFATARICUS;                        
SOURCE  10 ORGANISM_TAXID: 2287;                                                
SOURCE  11 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  12 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    COMPLEX, SIGNALING PROTEIN                                            
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    P.P.REDDY,A.GULYANI,R.DAS                                             
REVDAT   2   25-MAR-20 5ZAU    1       JRNL                                     
REVDAT   1   11-SEP-19 5ZAU    0                                                
JRNL        AUTH   A.MUKHERJEE,R.SINGH,S.UDAYAN,S.BISWAS,P.P.REDDY,S.MANMADHAN, 
JRNL        AUTH 2 G.GEORGE,S.KUMAR,R.DAS,B.M.RAO,A.GULYANI                     
JRNL        TITL   A FYN BIOSENSOR REVEALS PULSATILE, SPATIALLY LOCALIZED       
JRNL        TITL 2 KINASE ACTIVITY AND SIGNALING CROSSTALK IN LIVE MAMMALIAN    
JRNL        TITL 3 CELLS.                                                       
JRNL        REF    ELIFE                         V.   9       2020              
JRNL        REFN                   ESSN 2050-084X                               
JRNL        PMID   32017701                                                     
JRNL        DOI    10.7554/ELIFE.50571                                          
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : HADDOCK                                              
REMARK   3   AUTHORS     : BONVIN                                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: DOCKING WITH NMR RESTRAINTS               
REMARK   4                                                                      
REMARK   4 5ZAU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 13-FEB-18.                  
REMARK 100 THE DEPOSITION ID IS D_1300006735.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 8                                  
REMARK 210  IONIC STRENGTH                 : 300                                
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 1 MM [U-99% 13C; U-99% 15N] FYN    
REMARK 210                                   SH3 DOMAIN, 90% H2O/10% D2O; 1     
REMARK 210                                   MM [U-99% 13C; U-99% 15N]          
REMARK 210                                   MONOBODY BINDER, 90% H2O/10% D2O;  
REMARK 210                                   1 MM [U-99% 15N; U-98% 2H] FYN     
REMARK 210                                   SH3 DOMAIN, 1.5 MM UNLABELED       
REMARK 210                                   MONOBODY BINDER, 90% H2O/10% D2O;  
REMARK 210                                   0.2 MM [U-99% 15N] FYN SH3         
REMARK 210                                   DOMAIN, 1 MM UNLABELED MONOBODY    
REMARK 210                                   BINDER, 90% H2O/10% D2O; 0.2 MM    
REMARK 210                                   [U-99% 15N] MONOBODY BINDER, 1     
REMARK 210                                   MM UNLABELED FYN SH3 DOMAIN, 90%   
REMARK 210                                   H2O/10% D2O                        
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D CBCA(CO)NH;     
REMARK 210                                   3D HNCACB; 3D NOESY HSQC           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE III                         
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, SPARKY, PINE              
REMARK 210   METHOD USED                   : 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: 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   OD1  ASP A   118     HZ1  LYS B     9              1.54            
REMARK 500   OE2  GLU A   107     HG1  THR A   126              1.58            
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 TYR B   8       92.88    -63.77                                   
REMARK 500  1 LYS B  28      -41.69   -135.17                                   
REMARK 500  2 THR A  97     -162.25   -124.36                                   
REMARK 500  2 SER A 115       47.21    -86.82                                   
REMARK 500  2 VAL B  21      -73.12    -83.76                                   
REMARK 500  2 LYS B  40       90.45   -160.49                                   
REMARK 500  3 THR A  97     -165.09   -129.81                                   
REMARK 500  3 LEU A 112      -62.32   -102.70                                   
REMARK 500  3 VAL B  21      -72.86    -81.26                                   
REMARK 500  3 LYS B  28      -38.44   -134.17                                   
REMARK 500  3 LYS B  40       99.28   -163.02                                   
REMARK 500  4 THR A 126      -66.36    -95.06                                   
REMARK 500  4 LYS B  28      -51.97   -138.56                                   
REMARK 500  4 ASP B  50       52.04    -96.88                                   
REMARK 500  4 LYS B  63       65.01     64.77                                   
REMARK 500  5 VAL B  21      -71.62    -77.92                                   
REMARK 500  5 LYS B  28      -50.65   -148.12                                   
REMARK 500  5 LYS B  40       89.90   -159.93                                   
REMARK 500  6 THR A  97     -160.86   -120.75                                   
REMARK 500  6 THR A 127      -61.14   -104.24                                   
REMARK 500  6 LYS B  28      -57.82   -152.64                                   
REMARK 500  6 LYS B  40      114.70   -163.77                                   
REMARK 500  6 GLU B  48       41.29    -77.70                                   
REMARK 500  6 LYS B  49      -62.26   -139.27                                   
REMARK 500  6 LYS B  63       75.88     66.95                                   
REMARK 500  7 THR A  97     -166.52   -129.26                                   
REMARK 500  7 VAL B  21      -74.79    -77.92                                   
REMARK 500  7 LYS B  28      -52.79   -145.24                                   
REMARK 500  7 LYS B  63       97.38     67.58                                   
REMARK 500  8 ASP A 118      -69.00   -122.76                                   
REMARK 500  8 THR A 127      -67.17    -94.58                                   
REMARK 500  8 TYR B   8       96.38    -67.77                                   
REMARK 500  8 LYS B  28      -53.04   -157.52                                   
REMARK 500  8 LYS B  49      -50.54   -137.69                                   
REMARK 500  8 LYS B  63       62.52     64.00                                   
REMARK 500  9 VAL B  21      -78.69    -62.19                                   
REMARK 500  9 LYS B  28      -52.27   -128.02                                   
REMARK 500  9 LYS B  40       85.47   -160.34                                   
REMARK 500 10 LYS B  28      -47.41   -134.12                                   
REMARK 500 10 LYS B  49      -62.79   -122.92                                   
REMARK 500 10 ASP B  50       36.33    -86.35                                   
REMARK 500 10 LYS B  63       79.48     62.31                                   
REMARK 500 11 THR A  97     -160.83   -121.89                                   
REMARK 500 11 THR A 127      -63.70   -104.35                                   
REMARK 500 11 VAL B  21      -75.42    -76.65                                   
REMARK 500 11 ASP B  50      -53.30   -133.26                                   
REMARK 500 12 LYS B   7       77.70   -110.00                                   
REMARK 500 12 TYR B   8       99.92    -69.58                                   
REMARK 500 12 LYS B  28      -53.73   -140.90                                   
REMARK 500 12 LYS B  40      111.07   -170.13                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      86 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 36164   RELATED DB: BMRB                                 
REMARK 900 COMPLEX OF THE HUMAN FYN SH3 AND MONOBODY BINDER                     
DBREF  5ZAU A   85   141  UNP    P06241   FYN_HUMAN       85    141             
DBREF  5ZAU B    1    64  PDB    5ZAU     5ZAU             1     64             
SEQRES   1 A   57  THR LEU PHE VAL ALA LEU TYR ASP TYR GLU ALA ARG THR          
SEQRES   2 A   57  GLU ASP ASP LEU SER PHE HIS LYS GLY GLU LYS PHE GLN          
SEQRES   3 A   57  ILE LEU ASN SER SER GLU GLY ASP TRP TRP GLU ALA ARG          
SEQRES   4 A   57  SER LEU THR THR GLY GLU THR GLY TYR ILE PRO SER ASN          
SEQRES   5 A   57  TYR VAL ALA PRO VAL                                          
SEQRES   1 B   64  MET ALA THR VAL LYS PHE LYS TYR LYS GLY GLU GLU LYS          
SEQRES   2 B   64  GLN VAL ASP ILE SER LYS ILE VAL PHE VAL THR ARG TYR          
SEQRES   3 B   64  GLY LYS GLN ILE PHE PHE ARG TYR ASP LEU GLY GLY GLY          
SEQRES   4 B   64  LYS PRO GLY PHE GLY VAL VAL SER GLU LYS ASP ALA PRO          
SEQRES   5 B   64  LYS GLU LEU LEU GLN LYS LEU GLU LYS GLN LYS LYS              
HELIX    1 AA1 PRO B   52  GLU B   60  1                                   9    
SHEET    1 AA1 5 THR A 130  ILE A 133  0                                        
SHEET    2 AA1 5 TRP A 120  SER A 124 -1  N  TRP A 120   O  ILE A 133           
SHEET    3 AA1 5 LYS A 108  ASN A 113 -1  N  GLN A 110   O  ARG A 123           
SHEET    4 AA1 5 LEU A  86  ALA A  89 -1  N  PHE A  87   O  PHE A 109           
SHEET    5 AA1 5 VAL A 138  PRO A 140 -1  O  ALA A 139   N  VAL A  88           
SHEET    1 AA2 2 THR B   3  TYR B   8  0                                        
SHEET    2 AA2 2 GLU B  11  ASP B  16 -1  O  LYS B  13   N  PHE B   6           
SHEET    1 AA3 3 ILE B  20  ARG B  25  0                                        
SHEET    2 AA3 3 GLN B  29  TYR B  34 -1  O  PHE B  31   N  THR B  24           
SHEET    3 AA3 3 GLY B  42  SER B  47 -1  O  VAL B  46   N  ILE B  30           
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                                                                             
DBGET integrated database retrieval system