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Database: PDB
Entry: 3WH2
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Original site: 3WH2 
HEADER    IMMUNE SYSTEM                           21-AUG-13   3WH2              
TITLE     HUMAN MINCLE IN COMPLEX WITH CITRATE                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: C-TYPE LECTIN DOMAIN FAMILY 4 MEMBER E;                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: EXTRACELLULAR DOMAIN, UNP RESIDUES 74-219;                 
COMPND   5 SYNONYM: C-TYPE LECTIN SUPERFAMILY MEMBER 9, MACROPHAGE-INDUCIBLE C- 
COMPND   6 TYPE LECTIN;                                                         
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: CLEC4E;                                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) PLYSS;                           
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET22B                                    
KEYWDS    C-TYPE LECTIN, CARBOHYDRATE RECOGNITION, GLYCOLIPID BINDING,          
KEYWDS   2 PLASMAMEMBRANE, IMMUNE SYSTEM                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.FURUKAWA,J.KAMISHIKIRYO,D.MORI,K.TOYONAGA,Y.OKABE,A.TOJI,R.KANDA,   
AUTHOR   2 Y.MIYAKE,T.OSE,S.YAMASAKI,K.MAENAKA                                  
REVDAT   2   11-DEC-13 3WH2    1       JRNL                                     
REVDAT   1   23-OCT-13 3WH2    0                                                
JRNL        AUTH   A.FURUKAWA,J.KAMISHIKIRYO,D.MORI,K.TOYONAGA,Y.OKABE,A.TOJI,  
JRNL        AUTH 2 R.KANDA,Y.MIYAKE,T.OSE,S.YAMASAKI,K.MAENAKA                  
JRNL        TITL   STRUCTURAL ANALYSIS FOR GLYCOLIPID RECOGNITION BY THE C-TYPE 
JRNL        TITL 2 LECTINS MINCLE AND MCL                                       
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 110 17438 2013              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   24101491                                                     
JRNL        DOI    10.1073/PNAS.1312649110                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.2_1309)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT 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) : 1.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.39                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 2.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 29001                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.129                           
REMARK   3   R VALUE            (WORKING SET) : 0.128                           
REMARK   3   FREE R VALUE                     : 0.156                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1450                            
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 19.3929 -  2.7983    1.00     2748   165  0.1342 0.1511        
REMARK   3     2  2.7983 -  2.2222    1.00     2756   143  0.1397 0.1501        
REMARK   3     3  2.2222 -  1.9416    1.00     2739   151  0.1229 0.1601        
REMARK   3     4  1.9416 -  1.7642    1.00     2752   149  0.1172 0.1310        
REMARK   3     5  1.7642 -  1.6378    1.00     2751   147  0.1146 0.1512        
REMARK   3     6  1.6378 -  1.5413    1.00     2756   137  0.1060 0.1459        
REMARK   3     7  1.5413 -  1.4641    1.00     2759   154  0.1134 0.1712        
REMARK   3     8  1.4641 -  1.4004    1.00     2740   131  0.1244 0.1752        
REMARK   3     9  1.4004 -  1.3465    1.00     2795   145  0.1349 0.1900        
REMARK   3    10  1.3465 -  1.3000    0.99     2755   128  0.1648 0.2068        
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)     : 0.100            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 15.310           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 4.70                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 10.48                          
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      :  0.005           1138                                  
REMARK   3   ANGLE     :  1.118           1544                                  
REMARK   3   CHIRALITY :  0.078            159                                  
REMARK   3   PLANARITY :  0.004            200                                  
REMARK   3   DIHEDRAL  : 11.491            411                                  
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 3WH2 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 28-AUG-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB096325.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-JAN-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PHOTON FACTORY                     
REMARK 200  BEAMLINE                       : BL-5A                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : SILICON                            
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 29014                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 19.391                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 5.500                              
REMARK 200  R MERGE                    (I) : 0.07800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 23.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.35                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.51800                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.100                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 1FM5                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 31.82                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.80                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.0M LITHIUM CHLORIDE, 0.1M CITRIC       
REMARK 280  ACID, 20%(W/V) PEG3350, PH 4.0, VAPOR DIFFUSION, SITTING DROP,      
REMARK 280  TEMPERATURE 293K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       14.51667            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       29.03333            
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    73                                                      
REMARK 465     GLY A    74                                                      
REMARK 465     SER A    75                                                      
REMARK 465     VAL A    76                                                      
REMARK 465     LYS A    77                                                      
REMARK 465     ILE A   210                                                      
REMARK 465     ASN A   211                                                      
REMARK 465     PRO A   212                                                      
REMARK 465     LEU A   213                                                      
REMARK 465     ASN A   214                                                      
REMARK 465     LYS A   215                                                      
REMARK 465     GLY A   216                                                      
REMARK 465     LYS A   217                                                      
REMARK 465     SER A   218                                                      
REMARK 465     LEU A   219                                                      
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   OG   SER A    90     O    HOH A   531              2.17            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    GLN A 144     -141.11    -88.44                                   
REMARK 500    LEU A 162       53.46   -111.55                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A 302  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 VAL A 117   O                                                      
REMARK 620 2 ASN A 119   OD1  76.2                                              
REMARK 620 3 HOH A 426   O   148.1  84.6                                        
REMARK 620 4 GLU A 206   OE2 126.1 149.1  82.3                                  
REMARK 620 5 GLU A 123   OE2  83.9 130.2  89.6  77.7                            
REMARK 620 6 HOH A 437   O   103.9  75.2  95.4  78.3 154.6                      
REMARK 620 7 GLU A 206   OE1  78.9 134.0 131.5  49.4  84.0  74.1                
REMARK 620 8 GLU A 123   OE1  76.4  82.0  75.9 121.2  48.7 156.3 128.1          
REMARK 620 N                    1     2     3     4     5     6     7           
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A 301  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASN A 171   OD1                                                    
REMARK 620 2 FLC A 303   OA1  81.3                                              
REMARK 620 3 ASP A 194   O   137.9 132.9                                        
REMARK 620 4 ASP A 194   OD1  82.4 152.4  72.6                                  
REMARK 620 5 ASN A 193   OD1 138.3  80.6  79.4  97.4                            
REMARK 620 6 FLC A 303   OB1  72.3  83.3  86.4 112.5 141.3                      
REMARK 620 7 FLC A 303   OHB 127.6  69.4  65.3 137.7  79.2  62.2                
REMARK 620 8 GLU A 169   OE1  73.1  81.1 127.4  72.9  67.1 143.8 138.3          
REMARK 620 N                    1     2     3     4     5     6     7           
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 301                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 302                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FLC A 303                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3WH3   RELATED DB: PDB                                   
DBREF  3WH2 A   74   219  UNP    Q9ULY5   CLC4E_HUMAN     74    219             
SEQADV 3WH2 MET A   73  UNP  Q9ULY5              EXPRESSION TAG                 
SEQADV 3WH2 LYS A   99  UNP  Q9ULY5    ILE    99 ENGINEERED MUTATION            
SEQRES   1 A  147  MET GLY SER VAL LYS ASN CYS CYS PRO LEU ASN TRP GLU          
SEQRES   2 A  147  TYR PHE GLN SER SER CYS TYR PHE PHE SER THR ASP THR          
SEQRES   3 A  147  LYS SER TRP ALA LEU SER LEU LYS ASN CYS SER ALA MET          
SEQRES   4 A  147  GLY ALA HIS LEU VAL VAL ILE ASN SER GLN GLU GLU GLN          
SEQRES   5 A  147  GLU PHE LEU SER TYR LYS LYS PRO LYS MET ARG GLU PHE          
SEQRES   6 A  147  PHE ILE GLY LEU SER ASP GLN VAL VAL GLU GLY GLN TRP          
SEQRES   7 A  147  GLN TRP VAL ASP GLY THR PRO LEU THR LYS SER LEU SER          
SEQRES   8 A  147  PHE TRP ASP VAL GLY GLU PRO ASN ASN ILE ALA THR LEU          
SEQRES   9 A  147  GLU ASP CYS ALA THR MET ARG ASP SER SER ASN PRO ARG          
SEQRES  10 A  147  GLN ASN TRP ASN ASP VAL THR CYS PHE LEU ASN TYR PHE          
SEQRES  11 A  147  ARG ILE CYS GLU MET VAL GLY ILE ASN PRO LEU ASN LYS          
SEQRES  12 A  147  GLY LYS SER LEU                                              
HET     CA  A 301       1                                                       
HET     CA  A 302       1                                                       
HET    FLC  A 303      13                                                       
HETNAM      CA CALCIUM ION                                                      
HETNAM     FLC CITRATE ANION                                                    
FORMUL   2   CA    2(CA 2+)                                                     
FORMUL   4  FLC    C6 H5 O7 3-                                                  
FORMUL   5  HOH   *175(H2 O)                                                    
HELIX    1   1 SER A  100  MET A  111  1                                  12    
HELIX    2   2 SER A  120  LYS A  131  1                                  12    
SHEET    1   A 5 GLU A  85  PHE A  87  0                                        
SHEET    2   A 5 SER A  90  PHE A  94 -1  O  TYR A  92   N  GLU A  85           
SHEET    3   A 5 PHE A 202  VAL A 208 -1  O  MET A 207   N  CYS A  91           
SHEET    4   A 5 PHE A 137  ASP A 143  1  N  PHE A 138   O  PHE A 202           
SHEET    5   A 5 TRP A 150  TRP A 152 -1  O  GLN A 151   N  SER A 142           
SHEET    1   B 5 HIS A 114  LEU A 115  0                                        
SHEET    2   B 5 PHE A 202  VAL A 208 -1  O  GLU A 206   N  HIS A 114           
SHEET    3   B 5 PHE A 137  ASP A 143  1  N  PHE A 138   O  PHE A 202           
SHEET    4   B 5 ASP A 178  MET A 182 -1  O  ASP A 178   N  ASP A 143           
SHEET    5   B 5 TRP A 192  THR A 196 -1  O  VAL A 195   N  CYS A 179           
SSBOND   1 CYS A   80    CYS A   91                          1555   1555  2.04  
SSBOND   2 CYS A  108    CYS A  205                          1555   1555  2.04  
SSBOND   3 CYS A  179    CYS A  197                          1555   1555  2.03  
LINK         O   VAL A 117                CA    CA A 302     1555   1555  2.30  
LINK         OD1 ASN A 119                CA    CA A 302     1555   1555  2.35  
LINK         OD1 ASN A 171                CA    CA A 301     1555   1555  2.35  
LINK        CA    CA A 302                 O   HOH A 426     1555   1555  2.38  
LINK        CA    CA A 301                 OA1 FLC A 303     1555   1555  2.41  
LINK         O   ASP A 194                CA    CA A 301     1555   1555  2.43  
LINK         OE2 GLU A 206                CA    CA A 302     1555   1555  2.43  
LINK         OD1 ASP A 194                CA    CA A 301     1555   1555  2.44  
LINK         OD1 ASN A 193                CA    CA A 301     1555   1555  2.47  
LINK         OE2 GLU A 123                CA    CA A 302     1555   1555  2.47  
LINK        CA    CA A 301                 OB1 FLC A 303     1555   1555  2.48  
LINK        CA    CA A 302                 O   HOH A 437     1555   1555  2.50  
LINK        CA    CA A 301                 OHB FLC A 303     1555   1555  2.58  
LINK         OE1 GLU A 169                CA    CA A 301     1555   1555  2.59  
LINK         OE1 GLU A 206                CA    CA A 302     1555   1555  2.75  
LINK         OE1 GLU A 123                CA    CA A 302     1555   1555  2.80  
CISPEP   1 GLU A  169    PRO A  170          0        -5.30                     
SITE     1 AC1  5 GLU A 169  ASN A 171  ASN A 193  ASP A 194                    
SITE     2 AC1  5 FLC A 303                                                     
SITE     1 AC2  6 VAL A 117  ASN A 119  GLU A 123  GLU A 206                    
SITE     2 AC2  6 HOH A 426  HOH A 437                                          
SITE     1 AC3 12 GLU A 169  ASN A 171  ASN A 172  ARG A 183                    
SITE     2 AC3 12 ASN A 193  ASP A 194  VAL A 195  THR A 196                    
SITE     3 AC3 12  CA A 301  HOH A 490  HOH A 499  HOH A 534                    
CRYST1   49.213   49.213   43.550  90.00  90.00 120.00 P 31          3          
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      0.020320  0.011732  0.000000        0.00000                         
SCALE2      0.000000  0.023463  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.022962        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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