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Database: PDB
Entry: 6IPZ
LinkDB: 6IPZ
Original site: 6IPZ 
HEADER    PROTEIN BINDING                         05-NOV-18   6IPZ              
TITLE     FYN SH3 DOMAIN R96W MUTANT, CRYSTALLIZED WITH 18-CROWN-6              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE FYN;                               
COMPND   3 CHAIN: Z;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 82-144;                                       
COMPND   5 EC: 2.7.10.2;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: 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 BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21                                       
KEYWDS    KINASE, SH3 DOMAIN, 18-CROWN-6, CROWN ETHER, PROTEIN BINDING          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.T.AROLD,S.S.ALJEDANI,U.F.SHAHUL HAMEED                              
REVDAT   1   28-NOV-18 6IPZ    0                                                
JRNL        AUTH   S.T.AROLD,S.S.ALJEDANI,U.F.SHAHUL HAMEED                     
JRNL        TITL   FYN SH3 DOMAIN R96W MUTANT, CRYSTALLIZED WITH 18-CROWN-6     
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.58 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.14_3260: ???)                              
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.58                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 36.54                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 10095                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.191                           
REMARK   3   R VALUE            (WORKING SET) : 0.190                           
REMARK   3   FREE R VALUE                     : 0.209                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.010                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 506                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 36.5453 -  2.5020    1.00     2521   133  0.1776 0.1960        
REMARK   3     2  2.5020 -  1.9860    1.00     2378   125  0.2018 0.2210        
REMARK   3     3  1.9860 -  1.7349    1.00     2357   124  0.2275 0.2540        
REMARK   3     4  1.7349 -  1.5763    0.99     2333   124  0.2819 0.3015        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.180            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 28.450           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 34.14                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 49.15                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :   NULL           NULL                                  
REMARK   3   ANGLE     :   NULL           NULL                                  
REMARK   3   CHIRALITY :   NULL           NULL                                  
REMARK   3   PLANARITY :   NULL           NULL                                  
REMARK   3   DIHEDRAL  :   NULL           NULL                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 6                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ( CHAIN Z AND RESID 81:86 )                            
REMARK   3    ORIGIN FOR THE GROUP (A):   10.577   30.976    0.757              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.8892 T22:   0.4993                                     
REMARK   3      T33:   0.4682 T12:  -0.1892                                     
REMARK   3      T13:  -0.0081 T23:  -0.0894                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3993 L22:   2.6728                                     
REMARK   3      L33:   0.8211 L12:  -2.2469                                     
REMARK   3      L13:   0.8361 L23:  -1.4341                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1693 S12:  -0.2432 S13:  -0.5000                       
REMARK   3      S21:  -0.0344 S22:   0.2560 S23:   0.4822                       
REMARK   3      S31:  -0.6669 S32:   0.0353 S33:   0.0368                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: ( CHAIN Z AND RESID 87:94 )                            
REMARK   3    ORIGIN FOR THE GROUP (A):   20.316   47.790   -1.398              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3892 T22:   0.3258                                     
REMARK   3      T33:   0.3509 T12:   0.0025                                     
REMARK   3      T13:   0.0234 T23:   0.0034                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4122 L22:   0.4408                                     
REMARK   3      L33:   0.7339 L12:  -0.0781                                     
REMARK   3      L13:  -0.2943 L23:  -0.4117                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0194 S12:   0.3437 S13:  -0.0783                       
REMARK   3      S21:  -0.5328 S22:  -0.0440 S23:  -0.3792                       
REMARK   3      S31:   0.1638 S32:   0.0443 S33:   0.0001                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: ( CHAIN Z AND RESID 95:113 )                           
REMARK   3    ORIGIN FOR THE GROUP (A):   14.345   48.946    3.738              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3062 T22:   0.3301                                     
REMARK   3      T33:   0.3353 T12:  -0.0192                                     
REMARK   3      T13:  -0.0029 T23:   0.0061                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3038 L22:   1.3930                                     
REMARK   3      L33:   1.9599 L12:   1.2707                                     
REMARK   3      L13:  -0.5669 L23:  -0.5695                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0176 S12:  -0.1002 S13:   0.0144                       
REMARK   3      S21:  -0.0749 S22:   0.0676 S23:   0.1996                       
REMARK   3      S31:   0.1461 S32:  -0.1930 S33:   0.0000                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: ( CHAIN Z AND RESID 114:118 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):    4.825   49.287   -5.194              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.9109 T22:   0.7556                                     
REMARK   3      T33:   0.5900 T12:   0.1533                                     
REMARK   3      T13:  -0.1183 T23:   0.0218                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0826 L22:   0.2037                                     
REMARK   3      L33:   0.3368 L12:  -0.1313                                     
REMARK   3      L13:   0.1275 L23:  -0.2117                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3790 S12:  -0.4757 S13:   0.5691                       
REMARK   3      S21:  -0.2189 S22:  -0.4645 S23:   1.0569                       
REMARK   3      S31:  -0.4302 S32:  -0.6594 S33:  -0.0022                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: ( CHAIN Z AND RESID 119:124 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   10.022   46.161    1.679              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3633 T22:   0.3795                                     
REMARK   3      T33:   0.3783 T12:  -0.0266                                     
REMARK   3      T13:  -0.0007 T23:   0.0271                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1902 L22:   0.2602                                     
REMARK   3      L33:   0.2023 L12:  -0.1423                                     
REMARK   3      L13:  -0.1303 L23:  -0.0469                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0826 S12:   0.1271 S13:  -0.1499                       
REMARK   3      S21:   0.1200 S22:   0.0623 S23:   0.4744                       
REMARK   3      S31:  -0.0126 S32:  -0.1862 S33:   0.0001                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: ( CHAIN Z AND RESID 125:143 )                          
REMARK   3    ORIGIN FOR THE GROUP (A):   15.369   44.117    0.138              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3954 T22:   0.3328                                     
REMARK   3      T33:   0.3227 T12:  -0.0222                                     
REMARK   3      T13:  -0.0052 T23:   0.0082                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0610 L22:   1.1123                                     
REMARK   3      L33:   0.6980 L12:   0.4429                                     
REMARK   3      L13:  -0.3847 L23:  -0.6523                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0090 S12:   0.0531 S13:  -0.2249                       
REMARK   3      S21:  -0.2070 S22:   0.0858 S23:   0.1477                       
REMARK   3      S31:   0.3688 S32:  -0.2956 S33:  -0.0049                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6IPZ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 13-NOV-18.                  
REMARK 100 THE DEPOSITION ID IS D_1300009696.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 05-OCT-18                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SOLEIL                             
REMARK 200  BEAMLINE                       : PROXIMA 2                          
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.980                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 9M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10112                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.576                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 36.536                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 25.60                              
REMARK 200  R MERGE                    (I) : 0.06273                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 29.6600                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.58                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.63                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 24.90                              
REMARK 200  R MERGE FOR SHELL          (I) : 2.54200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 0.910                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 3H0F                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.62                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.22                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.08M SODIUM ACETATE TRIHYDRATE PH       
REMARK 280  4.6, 1.6M AMMONIUM SULFATE, 20%(V/V) GLYCEROL, VAPOR DIFFUSION,     
REMARK 280  SITTING DROP, TEMPERATURE 295K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       25.92500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       25.74500            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       25.74500            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       12.96250            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       25.74500            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       25.74500            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       38.88750            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       25.74500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       25.74500            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       12.96250            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       25.74500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       25.74500            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       38.88750            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       25.92500            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
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 APPLY THE FOLLOWING TO CHAINS: Z                                     
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH Z 312  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     LEU Z    75                                                      
REMARK 465     LEU Z    76                                                      
REMARK 465     VAL Z    77                                                      
REMARK 465     PRO Z    78                                                      
REMARK 465     ARG Z    79                                                      
REMARK 465     GLY Z    80                                                      
REMARK 465     ILE Z   144                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
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   HH   TYR Z    91     O    HOH Z   301              1.45            
REMARK 500   OH   TYR Z    91     O    HOH Z   301              2.02            
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    THR Z  97     -167.92   -126.09                                   
REMARK 500    THR Z  97     -169.36   -126.09                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue O4B Z 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue O4B Z 202                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3H0F   RELATED DB: PDB                                   
REMARK 900 3H0F CONTAINS THE SAME PROTEIN DOMAIN, BUT WITH DIFFERENT FLANKING   
REMARK 900 SEQUENCES AND WITHOUT 18-CROWN-6                                     
DBREF  6IPZ Z   82   144  UNP    P06241   FYN_HUMAN       82    144             
SEQADV 6IPZ LEU Z   75  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPZ LEU Z   76  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPZ VAL Z   77  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPZ PRO Z   78  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPZ ARG Z   79  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPZ GLY Z   80  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPZ SER Z   81  UNP  P06241              EXPRESSION TAG                 
SEQADV 6IPZ TRP Z   96  UNP  P06241    ARG    96 ENGINEERED MUTATION            
SEQRES   1 Z   70  LEU LEU VAL PRO ARG GLY SER THR GLY VAL THR LEU PHE          
SEQRES   2 Z   70  VAL ALA LEU TYR ASP TYR GLU ALA TRP THR GLU ASP ASP          
SEQRES   3 Z   70  LEU SER PHE HIS LYS GLY GLU LYS PHE GLN ILE LEU ASN          
SEQRES   4 Z   70  SER SER GLU GLY ASP TRP TRP GLU ALA ARG SER LEU THR          
SEQRES   5 Z   70  THR GLY GLU THR GLY TYR ILE PRO SER ASN TYR VAL ALA          
SEQRES   6 Z   70  PRO VAL ASP SER ILE                                          
HET    O4B  Z 201      42                                                       
HET    O4B  Z 202      42                                                       
HETNAM     O4B 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE                            
FORMUL   2  O4B    2(C12 H24 O6)                                                
FORMUL   4  HOH   *23(H2 O)                                                     
SHEET    1 AA1 5 THR Z 130  PRO Z 134  0                                        
SHEET    2 AA1 5 TRP Z 119  SER Z 124 -1  N  ALA Z 122   O  GLY Z 131           
SHEET    3 AA1 5 LYS Z 108  ASN Z 113 -1  N  LEU Z 112   O  GLU Z 121           
SHEET    4 AA1 5 LEU Z  86  ALA Z  89 -1  N  PHE Z  87   O  PHE Z 109           
SHEET    5 AA1 5 VAL Z 138  PRO Z 140 -1  O  ALA Z 139   N  VAL Z  88           
SITE     1 AC1  2 LYS Z 105  GLY Z 106                                          
SITE     1 AC2  4 THR Z  97  GLU Z 116  TRP Z 119  TYR Z 132                    
CRYST1   51.490   51.490   51.850  90.00  90.00  90.00 P 41 21 2     8          
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      0.019421  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.019421  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.019286        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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