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Database: PDB
Entry: 4OEG
LinkDB: 4OEG
Original site: 4OEG 
HEADER    PROTEIN BINDING                         13-JAN-14   4OEG              
TITLE     CRYSTAL STRUCTURE ANALYSIS OF FGF2-DISACCHARIDE (S9I2) COMPLEX        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FIBROBLAST GROWTH FACTOR 2;                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES  134-288;                                     
COMPND   5 SYNONYM: FGF-2, BASIC FIBROBLAST GROWTH FACTOR, BFGF, HEPARIN-BINDING
COMPND   6 GROWTH FACTOR 2, HBGF-2;                                             
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 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: FGF2, FGFB;                                                    
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(RIPL);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET32A                                    
KEYWDS    HEPARIN/HEPARIN SULFATE BINDING, PROTEIN BINDING                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.C.LI,C.D.HSIAO                                                      
REVDAT   2   10-SEP-14 4OEG    1       JRNL                                     
REVDAT   1   09-JUL-14 4OEG    0                                                
JRNL        AUTH   Y.C.LI,I.H.HO,C.C.KU,Y.Q.ZHONG,Y.P.HU,Z.G.CHEN,C.Y.CHEN,     
JRNL        AUTH 2 W.C.LIN,M.M.ZULUETA,S.C.HUNG,M.G.LIN,C.C.WANG,C.D.HSIAO      
JRNL        TITL   INTERACTIONS THAT INFLUENCE THE BINDING OF SYNTHETIC HEPARAN 
JRNL        TITL 2 SULFATE BASED DISACCHARIDES TO FIBROBLAST GROWTH FACTOR-2.   
JRNL        REF    ACS CHEM.BIOL.                V.   9  1712 2014              
JRNL        REFN                   ISSN 1554-8929                               
JRNL        PMID   24959968                                                     
JRNL        DOI    10.1021/CB500298Q                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.60 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8_1069)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.64                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 2.060                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 15010                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.175                           
REMARK   3   R VALUE            (WORKING SET) : 0.171                           
REMARK   3   FREE R VALUE                     : 0.215                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.000                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 1501                            
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 19.6424 -  3.5438    0.92     1190   132  0.1598 0.1873        
REMARK   3     2  3.5438 -  2.8155    0.96     1243   139  0.1720 0.2138        
REMARK   3     3  2.8155 -  2.4604    0.97     1264   140  0.1921 0.2622        
REMARK   3     4  2.4604 -  2.2358    0.97     1248   138  0.1733 0.2134        
REMARK   3     5  2.2358 -  2.0757    0.97     1232   138  0.1791 0.2261        
REMARK   3     6  2.0757 -  1.9534    0.96     1255   139  0.1670 0.2106        
REMARK   3     7  1.9534 -  1.8557    0.95     1216   136  0.1724 0.2280        
REMARK   3     8  1.8557 -  1.7750    0.95     1230   136  0.1691 0.2160        
REMARK   3     9  1.7750 -  1.7067    0.95     1239   137  0.1695 0.2228        
REMARK   3    10  1.7067 -  1.6478    0.94     1213   135  0.1644 0.2032        
REMARK   3    11  1.6478 -  1.5963    0.91     1179   131  0.1622 0.2214        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
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)     : 0.140            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.100           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
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      :  0.006           1069                                  
REMARK   3   ANGLE     :  1.111           1437                                  
REMARK   3   CHIRALITY :  0.070            154                                  
REMARK   3   PLANARITY :  0.004            177                                  
REMARK   3   DIHEDRAL  : 12.178            422                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
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 4OEG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-JAN-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB084389.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 26-MAR-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSRRC                              
REMARK 200  BEAMLINE                       : BL13C1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97622                            
REMARK 200  MONOCHROMATOR                  : SI 111 CHANNEL                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 15020                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 5.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.4                               
REMARK 200  DATA REDUNDANCY                : 3.900                              
REMARK 200  R MERGE                    (I) : 0.03400                            
REMARK 200  R SYM                      (I) : 0.03400                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 46.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.66                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.07200                            
REMARK 200  R SYM FOR SHELL            (I) : 0.07200                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 19.100                             
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1BFC                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 30.91                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.78                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 40% POLYETHYLENE GLYCOL 600 AND 100 MM   
REMARK 280  NA2HPO4/CITRIC ACID, PH 4.2, VAPOR DIFFUSION, HANGING DROP,         
REMARK 280  TEMPERATURE 299K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
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                                                                      
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 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     MET A    -8                                                      
REMARK 465     ALA A    -7                                                      
REMARK 465     ALA A    -6                                                      
REMARK 465     GLY A    -5                                                      
REMARK 465     SER A    -4                                                      
REMARK 465     ILE A    -3                                                      
REMARK 465     THR A    -2                                                      
REMARK 465     THR A    -1                                                      
REMARK 465     LEU A     0                                                      
REMARK 465     PRO A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     LEU A     3                                                      
REMARK 465     PRO A     4                                                      
REMARK 465     GLU A     5                                                      
REMARK 465     ASP A     6                                                      
REMARK 465     GLY A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     SER A     9                                                      
REMARK 465     GLY A    10                                                      
REMARK 465     ALA A    11                                                      
REMARK 465     PHE A    12                                                      
REMARK 465     PRO A    13                                                      
REMARK 465     PRO A    14                                                      
REMARK 465     GLY A    15                                                      
REMARK 465     HIS A    16                                                      
REMARK 465     PHE A    17                                                      
REMARK 465     LYS A    18                                                      
REMARK 465     ASP A    19                                                      
REMARK 465     ALA A   144                                                      
REMARK 465     LYS A   145                                                      
REMARK 465     SER A   146                                                      
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR LINKED RESIDUES A 201 to 202      
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4OEE   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4OEF   RELATED DB: PDB                                   
DBREF  4OEG A   -8   146  UNP    P09038   FGF2_HUMAN     134    288             
SEQADV 4OEG SER A   69  UNP  P09038    CYS   211 ENGINEERED MUTATION            
SEQADV 4OEG SER A   87  UNP  P09038    CYS   229 ENGINEERED MUTATION            
SEQRES   1 A  155  MET ALA ALA GLY SER ILE THR THR LEU PRO ALA LEU PRO          
SEQRES   2 A  155  GLU ASP GLY GLY SER GLY ALA PHE PRO PRO GLY HIS PHE          
SEQRES   3 A  155  LYS ASP PRO LYS ARG LEU TYR CYS LYS ASN GLY GLY PHE          
SEQRES   4 A  155  PHE LEU ARG ILE HIS PRO ASP GLY ARG VAL ASP GLY VAL          
SEQRES   5 A  155  ARG GLU LYS SER ASP PRO HIS ILE LYS LEU GLN LEU GLN          
SEQRES   6 A  155  ALA GLU GLU ARG GLY VAL VAL SER ILE LYS GLY VAL SER          
SEQRES   7 A  155  ALA ASN ARG TYR LEU ALA MET LYS GLU ASP GLY ARG LEU          
SEQRES   8 A  155  LEU ALA SER LYS SER VAL THR ASP GLU CYS PHE PHE PHE          
SEQRES   9 A  155  GLU ARG LEU GLU SER ASN ASN TYR ASN THR TYR ARG SER          
SEQRES  10 A  155  ARG LYS TYR THR SER TRP TYR VAL ALA LEU LYS ARG THR          
SEQRES  11 A  155  GLY GLN TYR LYS LEU GLY SER LYS THR GLY PRO GLY GLN          
SEQRES  12 A  155  LYS ALA ILE LEU PHE LEU PRO MET SER ALA LYS SER              
HET    SUS  A 201      23                                                       
HET    IDY  A 202      18                                                       
HETNAM     SUS 2-DEOXY-3,6-DI-O-SULFO-2-(SULFOAMINO)-ALPHA-D-                   
HETNAM   2 SUS  GLUCOPYRANOSE                                                   
HETNAM     IDY METHYL 2-O-SULFO-ALPHA-L-IDOPYRANOSIDURONIC ACID                 
FORMUL   2  SUS    C6 H13 N O14 S3                                              
FORMUL   3  IDY    C7 H12 O10 S                                                 
FORMUL   4  HOH   *104(H2 O)                                                    
HELIX    1   1 ASP A   48  ILE A   51  5                                   4    
HELIX    2   2 THR A   89  CYS A   92  5                                   4    
HELIX    3   3 LEU A  126  THR A  130  5                                   5    
HELIX    4   4 GLN A  134  ILE A  137  5                                   4    
SHEET    1   A 2 ARG A  22  CYS A  25  0                                        
SHEET    2   A 2 PHE A 139  MET A 142 -1  O  MET A 142   N  ARG A  22           
SHEET    1   B 2 PHE A  31  ILE A  34  0                                        
SHEET    2   B 2 VAL A  40  VAL A  43 -1  O  VAL A  43   N  PHE A  31           
SHEET    1   C 4 LEU A  53  GLU A  59  0                                        
SHEET    2   C 4 VAL A  62  GLY A  67 -1  O  VAL A  62   N  GLU A  58           
SHEET    3   C 4 ARG A  72  MET A  76 -1  O  LEU A  74   N  ILE A  65           
SHEET    4   C 4 LEU A  82  SER A  85 -1  O  LEU A  83   N  ALA A  75           
SHEET    1   D 4 LEU A  53  GLU A  59  0                                        
SHEET    2   D 4 VAL A  62  GLY A  67 -1  O  VAL A  62   N  GLU A  58           
SHEET    3   D 4 PHE A  94  LEU A  98 -1  O  PHE A  94   N  VAL A  63           
SHEET    4   D 4 ASN A 104  SER A 108 -1  O  ARG A 107   N  PHE A  95           
LINK         C1  SUS A 201                 O4  IDY A 202     1555   1555  1.43  
SITE     1 AC1 21 ASN A  27  PRO A  49  HIS A  50  GLU A  58                    
SITE     2 AC1 21 GLU A  59  SER A  69  ASP A  90  PHE A  93                    
SITE     3 AC1 21 ARG A 109  LYS A 119  ARG A 120  LYS A 125                    
SITE     4 AC1 21 GLN A 134  LYS A 135  ALA A 136  HOH A 311                    
SITE     5 AC1 21 HOH A 323  HOH A 325  HOH A 326  HOH A 329                    
SITE     6 AC1 21 HOH A 342                                                     
CRYST1   30.422   32.994   35.607  65.53  71.79  77.00 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      0.032871 -0.007586 -0.008612        0.00000                         
SCALE2      0.000000  0.031105 -0.012447        0.00000                         
SCALE3      0.000000  0.000000  0.031844        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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