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Database: PDB
Entry: 4Y24
LinkDB: 4Y24
Original site: 4Y24 
HEADER    SUGAR BINDING PROTEIN                   09-FEB-15   4Y24              
TITLE     COMPLEX OF HUMAN GALECTIN-1 AND TD-139                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GALECTIN-1;                                                
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: GAL-1,14 KDA LAMININ-BINDING PROTEIN,HLBP14,14 KDA LECTIN,  
COMPND   5 BETA-GALACTOSIDE-BINDING LECTIN L-14-I,GALAPTIN,HBL,HPL,LACTOSE-     
COMPND   6 BINDING LECTIN 1,LECTIN GALACTOSIDE-BINDING SOLUBLE 1,PUTATIVE MAPK- 
COMPND   7 ACTIVATING PROTEIN PM12,S-LAC LECTIN 1;                              
COMPND   8 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: LGALS1;                                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)                                  
KEYWDS    COMPLEX, GALECTIN-1, TDG, TD-139, SUGAR BINDING PROTEIN               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    H.Y.LIN,T.J.HSIEH,C.H.LIN                                             
REVDAT   3   03-AUG-16 4Y24    1       JRNL                                     
REVDAT   2   29-JUN-16 4Y24    1       JRNL                                     
REVDAT   1   27-APR-16 4Y24    0                                                
JRNL        AUTH   T.J.HSIEH,H.Y.LIN,Z.TU,T.C.LIN,S.C.WU,Y.Y.TSENG,F.T.LIU,     
JRNL        AUTH 2 S.T.HSU,C.H.LIN                                              
JRNL        TITL   DUAL THIO-DIGALACTOSIDE-BINDING MODES OF HUMAN GALECTINS AS  
JRNL        TITL 2 THE STRUCTURAL BASIS FOR THE DESIGN OF POTENT AND SELECTIVE  
JRNL        TITL 3 INHIBITORS.                                                  
JRNL        REF    SCI REP                       V.   6 29457 2016              
JRNL        REFN                   ESSN 2045-2322                               
JRNL        PMID   27416897                                                     
JRNL        DOI    10.1038/SREP29457                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.32 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
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 : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.32                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.54                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 86.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 11073                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.205                           
REMARK   3   R VALUE            (WORKING SET) : 0.200                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.960                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1103                            
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 29.5400 -  4.6348    0.99     1534   170  0.1927 0.2228        
REMARK   3     2  4.6348 -  3.6810    1.00     1459   162  0.1591 0.2012        
REMARK   3     3  3.6810 -  3.2164    0.99     1418   155  0.1904 0.2426        
REMARK   3     4  3.2164 -  2.9226    0.93     1312   143  0.2279 0.2817        
REMARK   3     5  2.9226 -  2.7132    0.87     1248   140  0.2284 0.2821        
REMARK   3     6  2.7132 -  2.5534    0.81     1132   125  0.2342 0.2867        
REMARK   3     7  2.5534 -  2.4256    0.71     1004   112  0.2472 0.2900        
REMARK   3     8  2.4256 -  2.3200    0.61      863    96  0.2276 0.3177        
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)     : 0.260            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 23.990           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 19.79                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 32.26                          
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      :  0.004           2182                                  
REMARK   3   ANGLE     :  0.770           2966                                  
REMARK   3   CHIRALITY :  0.024            304                                  
REMARK   3   PLANARITY :  0.004            390                                  
REMARK   3   DIHEDRAL  : 27.806            880                                  
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 4Y24 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 11-MAR-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000206727.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-JUL-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
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                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 12357                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.320                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.5                               
REMARK 200  DATA REDUNDANCY                : 7.100                              
REMARK 200  R MERGE                    (I) : 0.09200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.8000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.32                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.40                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 86.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.27400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER 2.5.3                                          
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.24                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.42                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M TRIS (PH 8.0), 0.2 M LI2SO4, 30%   
REMARK 280  (W/V) PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-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   SMTRY1   2 -1.000000  0.000000  0.000000       21.78900            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       55.48800            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       29.12100            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       55.48800            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       21.78900            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       29.12100            
REMARK 290   SMTRY3   4  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: 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 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   -19                                                      
REMARK 465     GLY A   -18                                                      
REMARK 465     SER A   -17                                                      
REMARK 465     SER A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     GLY A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     VAL A    -5                                                      
REMARK 465     PRO A    -4                                                      
REMARK 465     ARG A    -3                                                      
REMARK 465     GLY A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     MET B   -19                                                      
REMARK 465     GLY B   -18                                                      
REMARK 465     SER B   -17                                                      
REMARK 465     SER B   -16                                                      
REMARK 465     HIS B   -15                                                      
REMARK 465     HIS B   -14                                                      
REMARK 465     HIS B   -13                                                      
REMARK 465     HIS B   -12                                                      
REMARK 465     HIS B   -11                                                      
REMARK 465     HIS B   -10                                                      
REMARK 465     SER B    -9                                                      
REMARK 465     SER B    -8                                                      
REMARK 465     GLY B    -7                                                      
REMARK 465     LEU B    -6                                                      
REMARK 465     VAL B    -5                                                      
REMARK 465     PRO B    -4                                                      
REMARK 465     ARG B    -3                                                      
REMARK 465     GLY B    -2                                                      
REMARK 465     SER B    -1                                                      
REMARK 465     HIS B     0                                                      
REMARK 465     MET B     1                                                      
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    ASN A  50       77.89   -154.47                                   
REMARK 500    PRO A  78       41.55    -89.78                                   
REMARK 500    ASP A  92     -168.49   -114.48                                   
REMARK 500    PRO A 101      105.81    -58.58                                   
REMARK 500    ASP B  26       38.42    -99.06                                   
REMARK 500    PRO B  78       37.31    -87.98                                   
REMARK 500    ASP B  92     -165.44   -129.36                                   
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 TD2 A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue TD2 B 201                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4Y1V   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4Y1Z   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4Y1Y   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4Y1U   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4Y1X   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4Y22   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4Y20   RELATED DB: PDB                                   
DBREF  4Y24 A    2   134  UNP    P09382   LEG1_HUMAN       3    135             
DBREF  4Y24 B    2   134  UNP    P09382   LEG1_HUMAN       3    135             
SEQADV 4Y24 MET A  -19  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 GLY A  -18  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER A  -17  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER A  -16  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS A  -15  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS A  -14  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS A  -13  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS A  -12  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS A  -11  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS A  -10  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER A   -9  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER A   -8  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 GLY A   -7  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 LEU A   -6  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 VAL A   -5  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 PRO A   -4  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 ARG A   -3  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 GLY A   -2  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER A   -1  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS A    0  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 MET A    1  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 MET B  -19  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 GLY B  -18  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER B  -17  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER B  -16  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS B  -15  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS B  -14  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS B  -13  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS B  -12  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS B  -11  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS B  -10  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER B   -9  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER B   -8  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 GLY B   -7  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 LEU B   -6  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 VAL B   -5  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 PRO B   -4  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 ARG B   -3  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 GLY B   -2  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 SER B   -1  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 HIS B    0  UNP  P09382              EXPRESSION TAG                 
SEQADV 4Y24 MET B    1  UNP  P09382              EXPRESSION TAG                 
SEQRES   1 A  154  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  154  LEU VAL PRO ARG GLY SER HIS MET CYS GLY LEU VAL ALA          
SEQRES   3 A  154  SER ASN LEU ASN LEU LYS PRO GLY GLU CYS LEU ARG VAL          
SEQRES   4 A  154  ARG GLY GLU VAL ALA PRO ASP ALA LYS SER PHE VAL LEU          
SEQRES   5 A  154  ASN LEU GLY LYS ASP SER ASN ASN LEU CYS LEU HIS PHE          
SEQRES   6 A  154  ASN PRO ARG PHE ASN ALA HIS GLY ASP ALA ASN THR ILE          
SEQRES   7 A  154  VAL CYS ASN SER LYS ASP GLY GLY ALA TRP GLY THR GLU          
SEQRES   8 A  154  GLN ARG GLU ALA VAL PHE PRO PHE GLN PRO GLY SER VAL          
SEQRES   9 A  154  ALA GLU VAL CYS ILE THR PHE ASP GLN ALA ASN LEU THR          
SEQRES  10 A  154  VAL LYS LEU PRO ASP GLY TYR GLU PHE LYS PHE PRO ASN          
SEQRES  11 A  154  ARG LEU ASN LEU GLU ALA ILE ASN TYR MET ALA ALA ASP          
SEQRES  12 A  154  GLY ASP PHE LYS ILE LYS CYS VAL ALA PHE ASP                  
SEQRES   1 B  154  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 B  154  LEU VAL PRO ARG GLY SER HIS MET CYS GLY LEU VAL ALA          
SEQRES   3 B  154  SER ASN LEU ASN LEU LYS PRO GLY GLU CYS LEU ARG VAL          
SEQRES   4 B  154  ARG GLY GLU VAL ALA PRO ASP ALA LYS SER PHE VAL LEU          
SEQRES   5 B  154  ASN LEU GLY LYS ASP SER ASN ASN LEU CYS LEU HIS PHE          
SEQRES   6 B  154  ASN PRO ARG PHE ASN ALA HIS GLY ASP ALA ASN THR ILE          
SEQRES   7 B  154  VAL CYS ASN SER LYS ASP GLY GLY ALA TRP GLY THR GLU          
SEQRES   8 B  154  GLN ARG GLU ALA VAL PHE PRO PHE GLN PRO GLY SER VAL          
SEQRES   9 B  154  ALA GLU VAL CYS ILE THR PHE ASP GLN ALA ASN LEU THR          
SEQRES  10 B  154  VAL LYS LEU PRO ASP GLY TYR GLU PHE LYS PHE PRO ASN          
SEQRES  11 B  154  ARG LEU ASN LEU GLU ALA ILE ASN TYR MET ALA ALA ASP          
SEQRES  12 B  154  GLY ASP PHE LYS ILE LYS CYS VAL ALA PHE ASP                  
HET    TD2  A 201      45                                                       
HET    TD2  B 201      45                                                       
HETNAM     TD2 3-DEOXY-3-[4-(3-FLUOROPHENYL)-1H-1,2,3-TRIAZOL-1-YL]-            
HETNAM   2 TD2  BETA-D-GALACTOPYRANOSYL 3-DEOXY-3-[4-(3-FLUOROPHENYL)-          
HETNAM   3 TD2  1H-1,2,3-TRIAZOL-1-YL]-1-THIO-BETA-D-GALACTOPYRANOSIDE          
FORMUL   3  TD2    2(C28 H30 F2 N6 O8 S)                                        
FORMUL   5  HOH   *96(H2 O)                                                     
SHEET    1 AA112 ALA A  67  TRP A  68  0                                        
SHEET    2 AA112 THR A  57  ASP A  64 -1  N  ASP A  64   O  ALA A  67           
SHEET    3 AA112 ASN A  40  ARG A  48 -1  N  HIS A  44   O  ASN A  61           
SHEET    4 AA112 PHE A  30  ASP A  37 -1  N  LEU A  32   O  PHE A  45           
SHEET    5 AA112 ILE A 117  GLY A 124 -1  O  ALA A 121   N  ASN A  33           
SHEET    6 AA112 VAL A   5  LEU A  11 -1  N  ALA A   6   O  MET A 120           
SHEET    7 AA112 VAL B   5  LEU B  11 -1  O  SER B   7   N  VAL A   5           
SHEET    8 AA112 ILE B 117  GLY B 124 -1  O  MET B 120   N  ALA B   6           
SHEET    9 AA112 PHE B  30  ASP B  37 -1  N  ASN B  33   O  ALA B 121           
SHEET   10 AA112 ASN B  40  ALA B  51 -1  O  PHE B  45   N  LEU B  32           
SHEET   11 AA112 ASP B  54  ASP B  64 -1  O  THR B  57   N  ARG B  48           
SHEET   12 AA112 ALA B  67  TRP B  68 -1  O  ALA B  67   N  ASP B  64           
SHEET    1 AA212 GLN A  72  GLU A  74  0                                        
SHEET    2 AA212 THR A  57  ASP A  64 -1  N  CYS A  60   O  GLN A  72           
SHEET    3 AA212 ASN A  40  ARG A  48 -1  N  HIS A  44   O  ASN A  61           
SHEET    4 AA212 PHE A  30  ASP A  37 -1  N  LEU A  32   O  PHE A  45           
SHEET    5 AA212 ILE A 117  GLY A 124 -1  O  ALA A 121   N  ASN A  33           
SHEET    6 AA212 VAL A   5  LEU A  11 -1  N  ALA A   6   O  MET A 120           
SHEET    7 AA212 VAL B   5  LEU B  11 -1  O  SER B   7   N  VAL A   5           
SHEET    8 AA212 ILE B 117  GLY B 124 -1  O  MET B 120   N  ALA B   6           
SHEET    9 AA212 PHE B  30  ASP B  37 -1  N  ASN B  33   O  ALA B 121           
SHEET   10 AA212 ASN B  40  ALA B  51 -1  O  PHE B  45   N  LEU B  32           
SHEET   11 AA212 ASP B  54  ASP B  64 -1  O  THR B  57   N  ARG B  48           
SHEET   12 AA212 GLN B  72  GLU B  74 -1  O  GLN B  72   N  CYS B  60           
SHEET    1 AA310 TYR A 104  PRO A 109  0                                        
SHEET    2 AA310 ASN A  95  LEU A 100 -1  N  LEU A  96   O  PHE A 108           
SHEET    3 AA310 VAL A  84  PHE A  91 -1  N  CYS A  88   O  LYS A  99           
SHEET    4 AA310 CYS A  16  VAL A  23 -1  N  GLY A  21   O  ALA A  85           
SHEET    5 AA310 PHE A 126  ASP A 134 -1  O  CYS A 130   N  ARG A  20           
SHEET    6 AA310 PHE B 126  ASP B 134 -1  O  LYS B 129   N  PHE A 133           
SHEET    7 AA310 CYS B  16  VAL B  23 -1  N  ARG B  20   O  CYS B 130           
SHEET    8 AA310 VAL B  84  PHE B  91 -1  O  ILE B  89   N  LEU B  17           
SHEET    9 AA310 ASN B  95  LYS B  99 -1  O  LYS B  99   N  CYS B  88           
SHEET   10 AA310 GLU B 105  PRO B 109 -1  O  PHE B 108   N  LEU B  96           
CISPEP   1 PRO A  101    ASP A  102          0        -3.48                     
SITE     1 AC1 15 SER A  29  PHE A  30  VAL A  31  HIS A  44                    
SITE     2 AC1 15 ARG A  48  ASP A  54  ASN A  61  TRP A  68                    
SITE     3 AC1 15 GLU A  71  ARG A  73  GLY A 124  THR B  70                    
SITE     4 AC1 15 PRO B 109  ARG B 111  HOH B 313                               
SITE     1 AC2 15 GLN A  72  LYS A 107  PRO A 109  SER B  29                    
SITE     2 AC2 15 PHE B  30  VAL B  31  HIS B  44  ASN B  46                    
SITE     3 AC2 15 ARG B  48  ASP B  54  ASN B  61  GLU B  71                    
SITE     4 AC2 15 ARG B  73  ASP B 123  GLY B 124                               
CRYST1   43.578   58.242  110.976  90.00  90.00  90.00 P 21 21 21    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      0.022947  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017170  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009011        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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