GenomeNet

Database: PDB
Entry: 6D4A
LinkDB: 6D4A
Original site: 6D4A 
HEADER    IMMUNE SYSTEM                           17-APR-18   6D4A              
TITLE     CELL SURFACE RECEPTOR WITH BOUND LIGAND AT 1.75-A RESOLUTION          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MYELOID CELL SURFACE ANTIGEN CD33;                         
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: SIALIC ACID-BINDING IG-LIKE LECTIN 3,SIGLEC-3,GP67;         
COMPND   5 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: CD33, SIGLEC3;                                                 
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    SIALIC ACID BINDING, TRANSMEMBRANE, RECEPTOR, SIGLEC, IMMUNE SYSTEM   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.J.HERMANS,L.A.MILES,M.W.PARKER                                      
REVDAT   2   30-OCT-19 6D4A    1       JRNL                                     
REVDAT   1   17-APR-19 6D4A    0                                                
JRNL        AUTH   L.A.MILES,S.J.HERMANS,G.A.N.CRESPI,J.H.GOOI,L.DOUGHTY,       
JRNL        AUTH 2 T.L.NERO,J.MARKULIC,A.EBNETH,B.WROBLOWSKI,D.OEHLRICH,        
JRNL        AUTH 3 A.A.TRABANCO,M.L.RIVES,I.ROYAUX,N.C.HANCOCK,M.W.PARKER       
JRNL        TITL   SMALL MOLECULE BINDING TO ALZHEIMER RISK FACTOR CD33         
JRNL        TITL 2 PROMOTES A BETA PHAGOCYTOSIS.                                
JRNL        REF    ISCIENCE                      V.  19   110 2019              
JRNL        REFN                   ESSN 2589-0042                               
JRNL        PMID   31369984                                                     
JRNL        DOI    10.1016/J.ISCI.2019.07.023                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.75 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.11.1-2575_1496                              
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) : 1.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.17                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 28638                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.178                           
REMARK   3   R VALUE            (WORKING SET) : 0.177                           
REMARK   3   FREE R VALUE                     : 0.202                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.340                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1530                            
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 34.1760 -  3.8923    1.00     2571   135  0.1668 0.1804        
REMARK   3     2  3.8923 -  3.0901    0.99     2518   131  0.1542 0.1682        
REMARK   3     3  3.0901 -  2.6996    0.99     2476   143  0.1789 0.2054        
REMARK   3     4  2.6996 -  2.4529    0.99     2469   132  0.1843 0.2136        
REMARK   3     5  2.4529 -  2.2771    0.99     2476   142  0.1758 0.1999        
REMARK   3     6  2.2771 -  2.1429    0.98     2498   121  0.1696 0.2375        
REMARK   3     7  2.1429 -  2.0356    0.98     2467   148  0.1791 0.2132        
REMARK   3     8  2.0356 -  1.9470    0.98     2416   133  0.1823 0.1913        
REMARK   3     9  1.9470 -  1.8720    0.98     2448   158  0.1905 0.2159        
REMARK   3    10  1.8720 -  1.8074    0.97     2397   153  0.2222 0.2682        
REMARK   3    11  1.8074 -  1.7509    0.95     2372   134  0.2697 0.3198        
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)     : 0.210            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.230           
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      :  0.007           2242                                  
REMARK   3   ANGLE     :  1.001           3057                                  
REMARK   3   CHIRALITY :  0.061            331                                  
REMARK   3   PLANARITY :  0.005            384                                  
REMARK   3   DIHEDRAL  : 13.512           1769                                  
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 6D4A COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-APR-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000233959.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-NOV-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : AUSTRALIAN SYNCHROTRON             
REMARK 200  BEAMLINE                       : MX1                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9537                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 210R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28662                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.750                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 34.170                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.4                               
REMARK 200  DATA REDUNDANCY                : 3.800                              
REMARK 200  R MERGE                    (I) : 0.07200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.75                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.78                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.67600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
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: 6D48                                                 
REMARK 200                                                                      
REMARK 200 REMARK: CUBIC                                                        
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 50.94                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.51                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M MES PH 6.5 0.6 M NACL 18% PEG      
REMARK 280  4000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K               
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       34.16950            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
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: 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     GLY A    17                                                      
REMARK 465     ASP A    18                                                      
REMARK 465     PRO A    19                                                      
REMARK 465     HIS A   143                                                      
REMARK 465     GLY B    17                                                      
REMARK 465     THR B   142                                                      
REMARK 465     HIS B   143                                                      
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   O    HOH B   301     O    HOH B   334              1.93            
REMARK 500   OE1  GLU A    63     O    HOH A   301              1.98            
REMARK 500   OE1  GLU A    33     O    HOH A   302              2.06            
REMARK 500   O    HOH B   410     O    HOH B   447              2.11            
REMARK 500   O    HOH A   335     O    HOH A   341              2.14            
REMARK 500   O    HOH B   334     O    HOH B   345              2.14            
REMARK 500   OE2  GLU A    81     O    HOH A   303              2.14            
REMARK 500   O    HOH A   369     O    HOH A   422              2.16            
REMARK 500   O    HOH B   361     O    HOH B   418              2.17            
REMARK 500   O    HOH A   302     O    HOH A   423              2.17            
REMARK 500   O    HOH A   328     O    HOH A   400              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH B   433     O    HOH B   457     1455     2.13            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 459        DISTANCE =  7.05 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FVP A 203                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL B 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue FVP B 202                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6D48   RELATED DB: PDB                                   
REMARK 900 6D48 CONTAINS THE SAME PROTEIN IN APO FORM                           
REMARK 900 RELATED ID: 6D49   RELATED DB: PDB                                   
REMARK 900 6D49 CONTAINS THE SAME PROTEIN AND LIGAND IN AN ALTERNATE            
REMARK 900 CONFORMATION                                                         
DBREF  6D4A A   18   143  UNP    P20138   CD33_HUMAN      18    143             
DBREF  6D4A B   18   143  UNP    P20138   CD33_HUMAN      18    143             
SEQADV 6D4A GLY A   17  UNP  P20138              EXPRESSION TAG                 
SEQADV 6D4A GLY B   17  UNP  P20138              EXPRESSION TAG                 
SEQRES   1 A  127  GLY ASP PRO ASN PHE TRP LEU GLN VAL GLN GLU SER VAL          
SEQRES   2 A  127  THR VAL GLN GLU GLY LEU CYS VAL LEU VAL PRO CYS THR          
SEQRES   3 A  127  PHE PHE HIS PRO ILE PRO TYR TYR ASP LYS ASN SER PRO          
SEQRES   4 A  127  VAL HIS GLY TYR TRP PHE ARG GLU GLY ALA ILE ILE SER          
SEQRES   5 A  127  ARG ASP SER PRO VAL ALA THR ASN LYS LEU ASP GLN GLU          
SEQRES   6 A  127  VAL GLN GLU GLU THR GLN GLY ARG PHE ARG LEU LEU GLY          
SEQRES   7 A  127  ASP PRO SER ARG ASN ASN CYS SER LEU SER ILE VAL ASP          
SEQRES   8 A  127  ALA ARG ARG ARG ASP ASN GLY SER TYR PHE PHE ARG MET          
SEQRES   9 A  127  GLU ARG GLY SER THR LYS TYR SER TYR LYS SER PRO GLN          
SEQRES  10 A  127  LEU SER VAL HIS VAL THR ASP LEU THR HIS                      
SEQRES   1 B  127  GLY ASP PRO ASN PHE TRP LEU GLN VAL GLN GLU SER VAL          
SEQRES   2 B  127  THR VAL GLN GLU GLY LEU CYS VAL LEU VAL PRO CYS THR          
SEQRES   3 B  127  PHE PHE HIS PRO ILE PRO TYR TYR ASP LYS ASN SER PRO          
SEQRES   4 B  127  VAL HIS GLY TYR TRP PHE ARG GLU GLY ALA ILE ILE SER          
SEQRES   5 B  127  ARG ASP SER PRO VAL ALA THR ASN LYS LEU ASP GLN GLU          
SEQRES   6 B  127  VAL GLN GLU GLU THR GLN GLY ARG PHE ARG LEU LEU GLY          
SEQRES   7 B  127  ASP PRO SER ARG ASN ASN CYS SER LEU SER ILE VAL ASP          
SEQRES   8 B  127  ALA ARG ARG ARG ASP ASN GLY SER TYR PHE PHE ARG MET          
SEQRES   9 B  127  GLU ARG GLY SER THR LYS TYR SER TYR LYS SER PRO GLN          
SEQRES  10 B  127  LEU SER VAL HIS VAL THR ASP LEU THR HIS                      
HET    GOL  A 201       6                                                       
HET    GOL  A 202       6                                                       
HET    FVP  A 203      68                                                       
HET    GOL  B 201       6                                                       
HET    FVP  B 202      68                                                       
HETNAM     GOL GLYCEROL                                                         
HETNAM     FVP 2-AMINOETHYL 5-{[(4-CYCLOHEXYL-1H-1,2,3-TRIAZOL-1-YL)            
HETNAM   2 FVP  ACETYL]AMINO}-3,5,9-TRIDEOXY-9-[(4-HYDROXY-3,5-                 
HETNAM   3 FVP  DIMETHYLBENZENE-1-CARBONYL)AMINO]-D-GLYCERO-ALPHA-D-            
HETNAM   4 FVP  GALACTO-NON-2-ULOPYRANONOSYL-(2->6)-BETA-D-                     
HETNAM   5 FVP  GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSIDE                  
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   3  GOL    3(C3 H8 O3)                                                  
FORMUL   5  FVP    2(C42 H64 N6 O20)                                            
FORMUL   8  HOH   *333(H2 O)                                                    
HELIX    1 AA1 PRO A   48  LYS A   52  5                                   5    
HELIX    2 AA2 ASP A   95  ASN A   99  5                                   5    
HELIX    3 AA3 ARG A  109  ASN A  113  5                                   5    
HELIX    4 AA4 PRO B   48  LYS B   52  5                                   5    
HELIX    5 AA5 ASP B   95  ASN B   99  5                                   5    
HELIX    6 AA6 ARG B  109  ASN B  113  5                                   5    
SHEET    1 AA1 2 TRP A  22  VAL A  25  0                                        
SHEET    2 AA1 2 CYS A  41  PHE A  44 -1  O  PHE A  44   N  TRP A  22           
SHEET    1 AA2 5 SER A  28  GLN A  32  0                                        
SHEET    2 AA2 5 LEU A 134  THR A 139  1  O  HIS A 137   N  VAL A  29           
SHEET    3 AA2 5 GLY A 114  ARG A 122 -1  N  GLY A 114   O  VAL A 136           
SHEET    4 AA2 5 VAL A  56  ARG A  62 -1  N  PHE A  61   O  PHE A 117           
SHEET    5 AA2 5 ALA A  74  THR A  75 -1  O  ALA A  74   N  TRP A  60           
SHEET    1 AA3 4 SER A  28  GLN A  32  0                                        
SHEET    2 AA3 4 LEU A 134  THR A 139  1  O  HIS A 137   N  VAL A  29           
SHEET    3 AA3 4 GLY A 114  ARG A 122 -1  N  GLY A 114   O  VAL A 136           
SHEET    4 AA3 4 THR A 125  SER A 128 -1  O  THR A 125   N  ARG A 122           
SHEET    1 AA4 3 VAL A  37  VAL A  39  0                                        
SHEET    2 AA4 3 LEU A 103  ILE A 105 -1  O  LEU A 103   N  VAL A  39           
SHEET    3 AA4 3 PHE A  90  LEU A  92 -1  N  ARG A  91   O  SER A 104           
SHEET    1 AA5 2 TRP B  22  GLN B  24  0                                        
SHEET    2 AA5 2 THR B  42  PHE B  44 -1  O  THR B  42   N  GLN B  24           
SHEET    1 AA6 5 SER B  28  GLN B  32  0                                        
SHEET    2 AA6 5 LEU B 134  THR B 139  1  O  HIS B 137   N  VAL B  29           
SHEET    3 AA6 5 GLY B 114  ARG B 122 -1  N  GLY B 114   O  VAL B 136           
SHEET    4 AA6 5 VAL B  56  ARG B  62 -1  N  TYR B  59   O  ARG B 119           
SHEET    5 AA6 5 ALA B  74  THR B  75 -1  O  ALA B  74   N  TRP B  60           
SHEET    1 AA7 4 SER B  28  GLN B  32  0                                        
SHEET    2 AA7 4 LEU B 134  THR B 139  1  O  HIS B 137   N  VAL B  29           
SHEET    3 AA7 4 GLY B 114  ARG B 122 -1  N  GLY B 114   O  VAL B 136           
SHEET    4 AA7 4 THR B 125  SER B 128 -1  O  THR B 125   N  ARG B 122           
SHEET    1 AA8 3 VAL B  37  VAL B  39  0                                        
SHEET    2 AA8 3 LEU B 103  ILE B 105 -1  O  LEU B 103   N  VAL B  39           
SHEET    3 AA8 3 PHE B  90  LEU B  92 -1  N  ARG B  91   O  SER B 104           
SSBOND   1 CYS A   41    CYS A  101                          1555   1555  2.04  
SSBOND   2 CYS B   41    CYS B  101                          1555   1555  2.05  
SSBOND   3 CYS A   36    CYS B   36                          1555   1655  2.03  
CISPEP   1 SER A  131    PRO A  132          0        -7.94                     
CISPEP   2 SER B  131    PRO B  132          0        -7.33                     
SITE     1 AC1  6 CYS A  36  VAL A  37  LEU A  38  SER A 104                    
SITE     2 AC1  6 ARG B  91  SER B 104                                          
SITE     1 AC2  3 FVP A 203  HOH A 335  HOH A 341                               
SITE     1 AC3 17 PHE A  21  TYR A  50  PHE A 117  ARG A 119                    
SITE     2 AC3 17 LYS A 126  SER A 128  LYS A 130  GOL A 202                    
SITE     3 AC3 17 HOH A 309  HOH A 335  HOH A 337  HOH A 342                    
SITE     4 AC3 17 HOH A 352  HOH A 360  HOH A 361  HOH A 363                    
SITE     5 AC3 17 HOH A 383                                                     
SITE     1 AC4  3 ALA B  65  FVP B 202  HOH B 310                               
SITE     1 AC5 20 PHE B  21  LEU B  78  ASP B  79  PHE B 117                    
SITE     2 AC5 20 ARG B 119  LYS B 126  TYR B 127  SER B 128                    
SITE     3 AC5 20 TYR B 129  LYS B 130  GOL B 201  HOH B 301                    
SITE     4 AC5 20 HOH B 309  HOH B 328  HOH B 331  HOH B 334                    
SITE     5 AC5 20 HOH B 340  HOH B 345  HOH B 368  HOH B 384                    
CRYST1   29.391   68.339   73.618  90.00  97.45  90.00 P 1 21 1      4          
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      0.034024  0.000000  0.004450        0.00000                         
SCALE2      0.000000  0.014633  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013699        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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