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Database: PDB
Entry: 4RDD
LinkDB: 4RDD
Original site: 4RDD 
HEADER    HYDROLASE/HYDROLASE INHIBITOR           18-SEP-14   4RDD              
TITLE     CO-CRYSTAL STRUCTURE OF SHP2 IN COMPLEX WITH A CEFSULODIN DERIVATIVE  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11;         
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: SHP2 CATALYTIC DOMAIN;                                     
COMPND   5 SYNONYM: PROTEIN-TYROSINE PHOSPHATASE 1D, PTP-1D, PROTEIN-TYROSINE   
COMPND   6 PHOSPHATASE 2C, PTP-2C, SH-PTP2, SHP-2, SHP2, SH-PTP3;               
COMPND   7 EC: 3.1.3.48;                                                        
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: PTPN11, PTP2C, SHPTP2;                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET21A+                                   
KEYWDS    HYDROLASE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Z.Y.ZHANG,Z.H.YU,R.HE,R.Y.ZHANG                                       
REVDAT   2   16-DEC-15 4RDD    1       JRNL                                     
REVDAT   1   01-JUL-15 4RDD    0                                                
JRNL        AUTH   R.HE,Z.H.YU,R.Y.ZHANG,L.WU,A.M.GUNAWAN,B.S.LANE,J.S.SHIM,    
JRNL        AUTH 2 L.F.ZENG,Y.HE,L.CHEN,C.D.WELLS,J.O.LIU,Z.Y.ZHANG             
JRNL        TITL   EXPLORING THE EXISTING DRUG SPACE FOR NOVEL PTYR MIMETIC AND 
JRNL        TITL 2 SHP2 INHIBITORS.                                             
JRNL        REF    ACS MED CHEM LETT             V.   6   782 2015              
JRNL        REFN                   ISSN 1948-5875                               
JRNL        PMID   26191366                                                     
JRNL        DOI    10.1021/ACSMEDCHEMLETT.5B00118                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.60 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.4_1496)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 32.85                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 35592                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.176                           
REMARK   3   R VALUE            (WORKING SET) : 0.175                           
REMARK   3   FREE R VALUE                     : 0.201                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1781                            
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 32.8577 -  3.7630    0.97     2659   141  0.1575 0.1627        
REMARK   3     2  3.7630 -  2.9875    0.99     2654   140  0.1544 0.1839        
REMARK   3     3  2.9875 -  2.6100    0.99     2669   140  0.1764 0.2073        
REMARK   3     4  2.6100 -  2.3715    1.00     2670   140  0.1728 0.2145        
REMARK   3     5  2.3715 -  2.2015    1.00     2656   139  0.1649 0.1893        
REMARK   3     6  2.2015 -  2.0717    1.00     2677   141  0.1666 0.1942        
REMARK   3     7  2.0717 -  1.9680    0.99     2663   141  0.1745 0.1935        
REMARK   3     8  1.9680 -  1.8823    0.99     2661   140  0.1840 0.2208        
REMARK   3     9  1.8823 -  1.8099    0.99     2635   139  0.2019 0.2720        
REMARK   3    10  1.8099 -  1.7474    0.99     2662   138  0.2240 0.2658        
REMARK   3    11  1.7474 -  1.6928    0.96     2575   137  0.2331 0.2923        
REMARK   3    12  1.6928 -  1.6444    0.94     2507   131  0.2677 0.2757        
REMARK   3    13  1.6444 -  1.6011    0.81     2123   114  0.2940 0.3372        
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)     : 0.190            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.100           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 18.40                          
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           2227                                  
REMARK   3   ANGLE     :  1.098           3012                                  
REMARK   3   CHIRALITY :  0.046            321                                  
REMARK   3   PLANARITY :  0.006            394                                  
REMARK   3   DIHEDRAL  : 14.185            844                                  
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 4RDD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-SEP-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB087205.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
REMARK 200  PH                             : 7.4                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-BM                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97910                            
REMARK 200  MONOCHROMATOR                  : SI 111 CHANNEL                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 210R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : NULL                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.3                               
REMARK 200  DATA REDUNDANCY                : 3.400                              
REMARK 200  R MERGE                    (I) : 0.07700                            
REMARK 200  R SYM                      (I) : 0.07700                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 22.0650                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.63                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 80.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.66600                            
REMARK 200  R SYM FOR SHELL            (I) : 0.66600                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.504                              
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.13                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG3350, 33 MM CITRIC ACID, 67 MM    
REMARK 280  BIS-TRIS PROPANE, PH 7.4, VAPOR DIFFUSION, HANGING DROP,            
REMARK 280  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       37.63700            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     LEU A   529                                                      
REMARK 465     GLU A   530                                                      
REMARK 465     HIS A   531                                                      
REMARK 465     HIS A   532                                                      
REMARK 465     HIS A   533                                                      
REMARK 465     HIS A   534                                                      
REMARK 465     HIS A   535                                                      
REMARK 465     HIS A   536                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A 313    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 315    CB   CG   CD   OE1  OE2                             
REMARK 470     THR A 316    CB   OG1  CG2                                       
REMARK 470     LYS A 317    CG   CD   CE   NZ                                   
REMARK 470     ASN A 319    CB   CG   OD1  ND2                                  
REMARK 470     ASN A 320    CG   OD1  ND2                                       
REMARK 470     SER A 321    CB   OG                                             
REMARK 470     LYS A 322    CG   CD   CE   NZ                                   
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 A  1041     O    HOH A  1052              2.12            
REMARK 500   NH1  ARG A   278     O    GLY A   332              2.13            
REMARK 500   O    HOH A  1019     O    HOH A  1032              2.13            
REMARK 500   O    HOH A   971     O    HOH A   977              2.14            
REMARK 500   O    HOH A   953     O    HOH A  1061              2.16            
REMARK 500   O    HOH A   718     O    HOH A   905              2.17            
REMARK 500   O    HOH A   955     O    HOH A  1059              2.18            
REMARK 500   O    HOH A   754     O    HOH A   953              2.18            
REMARK 500   O    HOH A   928     O    HOH A   977              2.18            
REMARK 500   OE1  GLU A   348     O    HOH A   844              2.18            
REMARK 500   O    HOH A   720     O    HOH A   907              2.19            
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    LYS A 322     -137.32   -156.31                                   
REMARK 500    CYS A 459     -123.16   -128.86                                   
REMARK 500    ILE A 463      -42.75   -132.91                                   
REMARK 500    VAL A 505      102.88     67.95                                   
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 936        DISTANCE =  5.94 ANGSTROMS                       
REMARK 610                                                                      
REMARK 610 MISSING HETEROATOM                                                   
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 610 I=INSERTION CODE):                                                   
REMARK 610   M RES C SSEQI                                                      
REMARK 610     3LU A  600                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 3LU A 600                 
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 Isoform 2 (identifier: Q06124-2). The sequence of this isoform       
REMARK 999 differs from the canonical sequence as follows: residues 408-411     
REMARK 999 are missing.                                                         
DBREF  4RDD A  262   528  UNP    Q06124   PTN11_HUMAN    262    532             
SEQADV 4RDD     A       UNP  Q06124    GLN   408 SEE REMARK 999                 
SEQADV 4RDD     A       UNP  Q06124    ALA   409 SEE REMARK 999                 
SEQADV 4RDD     A       UNP  Q06124    LEU   410 SEE REMARK 999                 
SEQADV 4RDD     A       UNP  Q06124    LEU   411 SEE REMARK 999                 
SEQADV 4RDD LEU A  529  UNP  Q06124              EXPRESSION TAG                 
SEQADV 4RDD GLU A  530  UNP  Q06124              EXPRESSION TAG                 
SEQADV 4RDD HIS A  531  UNP  Q06124              EXPRESSION TAG                 
SEQADV 4RDD HIS A  532  UNP  Q06124              EXPRESSION TAG                 
SEQADV 4RDD HIS A  533  UNP  Q06124              EXPRESSION TAG                 
SEQADV 4RDD HIS A  534  UNP  Q06124              EXPRESSION TAG                 
SEQADV 4RDD HIS A  535  UNP  Q06124              EXPRESSION TAG                 
SEQADV 4RDD HIS A  536  UNP  Q06124              EXPRESSION TAG                 
SEQRES   1 A  275  LEU TYR SER ARG LYS GLU GLY GLN ARG GLN GLU ASN LYS          
SEQRES   2 A  275  ASN LYS ASN ARG TYR LYS ASN ILE LEU PRO PHE ASP HIS          
SEQRES   3 A  275  THR ARG VAL VAL LEU HIS ASP GLY ASP PRO ASN GLU PRO          
SEQRES   4 A  275  VAL SER ASP TYR ILE ASN ALA ASN ILE ILE MET PRO GLU          
SEQRES   5 A  275  PHE GLU THR LYS CYS ASN ASN SER LYS PRO LYS LYS SER          
SEQRES   6 A  275  TYR ILE ALA THR GLN GLY CYS LEU GLN ASN THR VAL ASN          
SEQRES   7 A  275  ASP PHE TRP ARG MET VAL PHE GLN GLU ASN SER ARG VAL          
SEQRES   8 A  275  ILE VAL MET THR THR LYS GLU VAL GLU ARG GLY LYS SER          
SEQRES   9 A  275  LYS CYS VAL LYS TYR TRP PRO ASP GLU TYR ALA LEU LYS          
SEQRES  10 A  275  GLU TYR GLY VAL MET ARG VAL ARG ASN VAL LYS GLU SER          
SEQRES  11 A  275  ALA ALA HIS ASP TYR THR LEU ARG GLU LEU LYS LEU SER          
SEQRES  12 A  275  LYS VAL GLY GLN GLY ASN THR GLU ARG THR VAL TRP GLN          
SEQRES  13 A  275  TYR HIS PHE ARG THR TRP PRO ASP HIS GLY VAL PRO SER          
SEQRES  14 A  275  ASP PRO GLY GLY VAL LEU ASP PHE LEU GLU GLU VAL HIS          
SEQRES  15 A  275  HIS LYS GLN GLU SER ILE MET ASP ALA GLY PRO VAL VAL          
SEQRES  16 A  275  VAL HIS CYS SER ALA GLY ILE GLY ARG THR GLY THR PHE          
SEQRES  17 A  275  ILE VAL ILE ASP ILE LEU ILE ASP ILE ILE ARG GLU LYS          
SEQRES  18 A  275  GLY VAL ASP CYS ASP ILE ASP VAL PRO LYS THR ILE GLN          
SEQRES  19 A  275  MET VAL ARG SER GLN ARG SER GLY MET VAL GLN THR GLU          
SEQRES  20 A  275  ALA GLN TYR ARG PHE ILE TYR MET ALA VAL GLN HIS TYR          
SEQRES  21 A  275  ILE GLU THR LEU GLN ARG ARG LEU GLU HIS HIS HIS HIS          
SEQRES  22 A  275  HIS HIS                                                      
HET    3LU  A 600      28                                                       
HETNAM     3LU 1-({(2R)-4-CARBOXY-2-[(R)-CARBOXY{[(2R)-2-PHENYL-2-              
HETNAM   2 3LU  SULFOACETYL]AMINO}METHYL]-3,6-DIHYDRO-2H-1,3-THIAZIN-           
HETNAM   3 3LU  5-YL}METHYL)PYRIDINIUM                                          
HETSYN     3LU CEFSULODIN, BOUND FORM                                           
FORMUL   2  3LU    C21 H22 N3 O8 S2 1+                                          
FORMUL   3  HOH   *368(H2 O)                                                    
HELIX    1   1 ARG A  265  ARG A  270  1                                   6    
HELIX    2   2 GLN A  271  ASN A  277  5                                   7    
HELIX    3   3 LEU A  334  ASN A  336  5                                   3    
HELIX    4   4 THR A  337  ASN A  349  1                                  13    
HELIX    5   5 PRO A  432  ILE A  449  1                                  18    
HELIX    6   6 ILE A  463  GLY A  483  1                                  21    
HELIX    7   7 ASP A  489  SER A  499  1                                  11    
HELIX    8   8 THR A  507  ARG A  527  1                                  21    
SHEET    1   A 9 ARG A 289  VAL A 291  0                                        
SHEET    2   A 9 TYR A 304  ILE A 310 -1  O  ALA A 307   N  VAL A 290           
SHEET    3   A 9 TYR A 327  THR A 330 -1  O  TYR A 327   N  ILE A 310           
SHEET    4   A 9 VAL A 455  HIS A 458  1  O  VAL A 457   N  ILE A 328           
SHEET    5   A 9 VAL A 352  MET A 355  1  N  VAL A 354   O  VAL A 456           
SHEET    6   A 9 ARG A 413  PHE A 420  1  O  TYR A 418   N  ILE A 353           
SHEET    7   A 9 TYR A 396  LYS A 405 -1  N  THR A 397   O  HIS A 419           
SHEET    8   A 9 MET A 383  ALA A 392 -1  N  ARG A 384   O  SER A 404           
SHEET    9   A 9 LEU A 377  TYR A 380 -1  N  TYR A 380   O  MET A 383           
SHEET    1   B 2 VAL A 360  GLU A 361  0                                        
SHEET    2   B 2 LYS A 364  SER A 365 -1  O  LYS A 364   N  GLU A 361           
LINK         SG  CYS A 318                 C16 3LU A 600     1555   1455  1.82  
CISPEP   1 SER A  321    LYS A  322          0         4.28                     
SITE     1 AC1 20 TYR A 279  ILE A 282  CYS A 318  CYS A 459                    
SITE     2 AC1 20 SER A 460  ALA A 461  ILE A 463  GLY A 464                    
SITE     3 AC1 20 ARG A 465  GLN A 506  THR A 507  GLN A 510                    
SITE     4 AC1 20 HOH A 711  HOH A 716  HOH A 726  HOH A 770                    
SITE     5 AC1 20 HOH A 776  HOH A 786  HOH A 801  HOH A1016                    
CRYST1   39.638   75.274   48.046  90.00  99.11  90.00 P 1 21 1      2          
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      0.025228  0.000000  0.004045        0.00000                         
SCALE2      0.000000  0.013285  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.021079        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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