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Database: PDB
Entry: 5O2Q
LinkDB: 5O2Q
Original site: 5O2Q 
HEADER    STRUCTURE FROM CYANA 3.97               22-MAY-17   5O2Q              
TITLE     P130CAS SH3 DOMAIN VINCULIN PEPTIDE CHIMERA                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BREAST CANCER ANTI-ESTROGEN RESISTANCE 1,VINCULIN;         
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CAS SH3 DOMAIN VINCULIN PEPTIDE CHIMERA,CAS SH3 DOMAIN      
COMPND   5 VINCULIN PEPTIDE CHIMERA;                                            
COMPND   6 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: BCAR1;                                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    SH3 DOMAIN, STRUCTURE FROM CYANA 3.97, P130CAS                        
EXPDTA    SOLUTION NMR                                                          
NUMMDL    40                                                                    
AUTHOR    R.HEXNEROVA,V.VEVERKA                                                 
REVDAT   3   30-OCT-19 5O2Q    1       REMARK                                   
REVDAT   2   08-MAY-19 5O2Q    1       REMARK                                   
REVDAT   1   20-SEP-17 5O2Q    0                                                
JRNL        AUTH   J.GEMPERLE,R.HEXNEROVA,M.LEPSIK,P.TESINA,M.DIBUS,M.NOVOTNY,  
JRNL        AUTH 2 J.BRABEK,V.VEVERKA,D.ROSEL                                   
JRNL        TITL   STRUCTURAL CHARACTERIZATION OF CAS SH3 DOMAIN SELECTIVITY    
JRNL        TITL 2 AND REGULATION REVEALS NEW CAS INTERACTION PARTNERS.         
JRNL        REF    SCI REP                       V.   7  8057 2017              
JRNL        REFN                   ESSN 2045-2322                               
JRNL        PMID   28808245                                                     
JRNL        DOI    10.1038/S41598-017-08303-4                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : YASARA                                               
REMARK   3   AUTHORS     : KRIEGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5O2Q COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 23-MAY-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200005045.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.5                                
REMARK 210  IONIC STRENGTH                 : 100                                
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 25 MM SODIUM PHOSPHATE, 1 M        
REMARK 210                                   TCEP, 90% H2O/10% D2O              
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D HNCACB; 3D      
REMARK 210                                   CBCA(CO)NH; 3D 1H-15N NOESY; 3D    
REMARK 210                                   1H-13C NOESY                       
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 850 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE III                         
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN, SPARKY, CYANA             
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 40                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS               
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: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 7350 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
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: 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                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
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,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
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   ATM2   ATM3                                     
REMARK 500  1 ARG A  53   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500 12 ARG A  27   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500 12 ARG A  53   NE  -  CZ  -  NH1 ANGL. DEV. =   3.3 DEGREES          
REMARK 500 13 ARG A  53   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500 21 ARG A  53   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
REMARK 500 22 ARG A  53   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500 24 ARG A  37   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500 32 ARG A  61   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500 33 ARG A  53   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
REMARK 500 34 ARG A  53   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500 37 ARG A  27   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
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 GLN A  40       11.87     58.48                                   
REMARK 500  1 GLU A  96       38.07    -80.56                                   
REMARK 500  2 TYR A   5      172.35     60.35                                   
REMARK 500  2 GLN A  40       12.18     59.97                                   
REMARK 500  2 TYR A  69      -61.46   -162.58                                   
REMARK 500  3 GLN A  40       14.54     58.35                                   
REMARK 500  3 GLU A  96       34.04    -78.47                                   
REMARK 500  4 GLN A  40       16.86     57.06                                   
REMARK 500  4 THR A  84      -25.45     70.59                                   
REMARK 500  5 TYR A   5      166.48     60.00                                   
REMARK 500  5 GLN A  40       14.10     57.93                                   
REMARK 500  5 GLU A  96       72.11   -117.23                                   
REMARK 500  6 SER A   2     -161.89     58.27                                   
REMARK 500  6 LYS A   4     -107.64     59.84                                   
REMARK 500  6 GLN A  40       14.82     57.41                                   
REMARK 500  6 ALA A  74       36.80   -141.40                                   
REMARK 500  6 SER A  81      -58.12   -163.75                                   
REMARK 500  6 GLU A  96       48.12    -87.05                                   
REMARK 500  7 TYR A   5      164.53     59.18                                   
REMARK 500  7 GLN A  40       15.20     57.75                                   
REMARK 500  7 MET A  68     -162.56     59.70                                   
REMARK 500  7 TYR A  69     -149.48     55.66                                   
REMARK 500  7 SER A  76      -92.77     55.41                                   
REMARK 500  7 GLU A  96       30.36    -90.42                                   
REMARK 500  8 GLN A  40       14.08     59.06                                   
REMARK 500  8 MET A  68      160.37     70.14                                   
REMARK 500  8 TYR A  69     -167.26     59.75                                   
REMARK 500  8 ASP A  70      177.32     59.04                                   
REMARK 500  8 GLU A  96       41.78    -91.57                                   
REMARK 500  9 SER A   2       16.36     59.11                                   
REMARK 500  9 TYR A   5      176.70     56.02                                   
REMARK 500  9 GLN A  40       15.25     57.77                                   
REMARK 500  9 LYS A  71      106.61   -160.37                                   
REMARK 500  9 LEU A  83      -47.73   -153.36                                   
REMARK 500 10 TYR A   5      168.44     61.38                                   
REMARK 500 10 GLN A  40       12.99     58.60                                   
REMARK 500 10 MET A  68       30.64    -74.33                                   
REMARK 500 10 SER A  81       29.36   -155.04                                   
REMARK 500 10 THR A  84      171.23     63.17                                   
REMARK 500 10 GLU A  96       43.24    -97.22                                   
REMARK 500 11 GLN A  40       13.25     58.72                                   
REMARK 500 11 MET A  68      -44.40     74.23                                   
REMARK 500 11 LYS A  72      158.08     74.26                                   
REMARK 500 11 PRO A  73       48.00    -76.46                                   
REMARK 500 11 SER A  81       64.84   -150.57                                   
REMARK 500 11 THR A  84      -60.67   -104.44                                   
REMARK 500 11 GLU A  86      111.99   -162.69                                   
REMARK 500 11 PRO A  95     -163.19    -75.04                                   
REMARK 500 11 GLU A  96       -1.62     75.98                                   
REMARK 500 12 TYR A   5      161.22     63.26                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     207 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 34143   RELATED DB: BMRB                                 
REMARK 900 CAS SH3 DOMAIN VINCULIN PEPTIDE CHIMERA                              
DBREF  5O2Q A    6    75  UNP    Q6P5Z4   Q6P5Z4_HUMAN     4     73             
DBREF  5O2Q A   83    99  UNP    B4DKC9   B4DKC9_HUMAN   279    295             
SEQADV 5O2Q GLY A    1  UNP  Q6P5Z4              EXPRESSION TAG                 
SEQADV 5O2Q SER A    2  UNP  Q6P5Z4              EXPRESSION TAG                 
SEQADV 5O2Q MET A    3  UNP  Q6P5Z4              EXPRESSION TAG                 
SEQADV 5O2Q LYS A    4  UNP  Q6P5Z4              EXPRESSION TAG                 
SEQADV 5O2Q TYR A    5  UNP  Q6P5Z4              EXPRESSION TAG                 
SEQADV 5O2Q ARG A   37  UNP  Q6P5Z4    GLN    35 CONFLICT                       
SEQADV 5O2Q SER A   76  UNP  Q6P5Z4              LINKER                         
SEQADV 5O2Q GLY A   77  UNP  Q6P5Z4              LINKER                         
SEQADV 5O2Q GLY A   78  UNP  Q6P5Z4              LINKER                         
SEQADV 5O2Q SER A   79  UNP  Q6P5Z4              LINKER                         
SEQADV 5O2Q GLY A   80  UNP  Q6P5Z4              LINKER                         
SEQADV 5O2Q SER A   81  UNP  Q6P5Z4              LINKER                         
SEQADV 5O2Q GLY A   82  UNP  Q6P5Z4              LINKER                         
SEQRES   1 A   99  GLY SER MET LYS TYR LEU ASN VAL LEU ALA LYS ALA LEU          
SEQRES   2 A   99  TYR ASP ASN VAL ALA GLU SER PRO ASP GLU LEU SER PHE          
SEQRES   3 A   99  ARG LYS GLY ASP ILE MET THR VAL LEU GLU ARG ASP THR          
SEQRES   4 A   99  GLN GLY LEU ASP GLY TRP TRP LEU CYS SER LEU HIS GLY          
SEQRES   5 A   99  ARG GLN GLY ILE VAL PRO GLY ASN ARG LEU LYS ILE LEU          
SEQRES   6 A   99  VAL GLY MET TYR ASP LYS LYS PRO ALA GLY SER GLY GLY          
SEQRES   7 A   99  SER GLY SER GLY LEU THR ASP GLU LEU ALA PRO PRO LYS          
SEQRES   8 A   99  PRO PRO LEU PRO GLU GLY GLU VAL                              
HELIX    1 AA1 THR A   39  LEU A   42  5                                   4    
SHEET    1 AA1 5 ARG A  53  PRO A  58  0                                        
SHEET    2 AA1 5 TRP A  45  LEU A  50 -1  N  CYS A  48   O  GLY A  55           
SHEET    3 AA1 5 ILE A  31  ARG A  37 -1  N  LEU A  35   O  LEU A  47           
SHEET    4 AA1 5 VAL A   8  ALA A  12 -1  N  VAL A   8   O  VAL A  34           
SHEET    5 AA1 5 LEU A  62  ILE A  64 -1  O  LYS A  63   N  LYS A  11           
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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