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Entry: 1YIU
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HEADER    LIGASE                                  13-JAN-05   1YIU              
TITLE     ITCH E3 UBIQUITIN LIGASE WW3 DOMAIN                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ITCHY E3 UBIQUITIN PROTEIN LIGASE;                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: WW3;                                                       
COMPND   5 EC: 6.3.2.-;                                                         
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: HOUSE MOUSE;                                        
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: ITCH E3 WW3 DOMAIN;                                            
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET24D                                    
KEYWDS    WW DOMAIN, LIGASE                                                     
EXPDTA    SOLUTION NMR                                                          
NUMMDL    8                                                                     
AUTHOR    A.Z.SHAW,P.MARTIN-MALPARTIDA,B.MORALES,F.YRAOLA,M.ROYO,               
AUTHOR   2 M.J.MACIAS                                                           
REVDAT   2   24-FEB-09 1YIU    1       VERSN                                    
REVDAT   1   02-AUG-05 1YIU    0                                                
JRNL        AUTH   A.Z.SHAW,P.MARTIN-MALPARTIDA,B.MORALES,F.YRAOLA,             
JRNL        AUTH 2 M.ROYO,M.J.MACIAS                                            
JRNL        TITL   PHOSPHORYLATION OF EITHER SER16 OR THR30 DOES NOT            
JRNL        TITL 2 DISRUPT THE STRUCTURE OF THE ITCH E3 UBIQUITIN               
JRNL        TITL 3 LIGASE THIRD WW DOMAIN                                       
JRNL        REF    PROTEINS                      V.  60   558 2005              
JRNL        REFN                   ISSN 0887-3585                               
JRNL        PMID   15971201                                                     
JRNL        DOI    10.1002/PROT.20466                                           
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA 2.0A, CNS 1.1                                   
REMARK   3   AUTHORS     : NILGES, M. (ARIA), BRUENGER (CNS)                    
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE EMPLOYED REFINEMENT ENGINE WAS        
REMARK   3  CNS 1.1 , BUT USING THE WATER REFINEMENT CNS SCRIPTS SUPPLIED       
REMARK   3  WITH ARIA 2.0A                                                      
REMARK   4                                                                      
REMARK   4 1YIU COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 18-JAN-05.                  
REMARK 100 THE RCSB ID CODE IS RCSB031562.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 285                                
REMARK 210  PH                             : 6.0                                
REMARK 210  IONIC STRENGTH                 : NA2HPO4 20MM NACL 100MM            
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : UNLABELED SAMPLE; UNIFORM          
REMARK 210                                   LABELING WITH 15N; UNIFORM         
REMARK 210                                   LABELING WITH 15N, 13C             
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY, 2D TOCSY, 3D_15N-        
REMARK 210                                   SEPARATED_NOESY, 3D_13C-           
REMARK 210                                   SEPARATED_NOESY                    
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ, 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XWINNMR 3, NMRPIPE 2.2, XEASY      
REMARK 210                                   1.3, CNS 1.1, ARIA 2.0A            
REMARK 210   METHOD USED                   : SIMULATED ANNEALING, TORSION       
REMARK 210                                   ANGLE DYNAMICS                     
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 8                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
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  1 ALA A   2       70.05     57.45                                   
REMARK 500  1 PRO A   8       97.07    -40.91                                   
REMARK 500  1 ARG A  36       42.68    -91.81                                   
REMARK 500  2 PRO A   5     -157.09    -69.18                                   
REMARK 500  2 PRO A   8       98.28    -39.68                                   
REMARK 500  3 MET A   3      -84.60     67.04                                   
REMARK 500  3 PRO A   8      106.54    -49.45                                   
REMARK 500  3 ARG A  36       48.29    -81.97                                   
REMARK 500  4 PRO A   5      150.70    -45.75                                   
REMARK 500  4 PRO A   8       98.64    -42.66                                   
REMARK 500  4 ARG A  28       67.88     63.42                                   
REMARK 500  5 PRO A   8      100.61    -54.78                                   
REMARK 500  6 PRO A   8      100.83    -50.14                                   
REMARK 500  6 ARG A  28       63.42     60.96                                   
REMARK 500  7 PRO A   8       98.23    -34.40                                   
REMARK 500  7 ARG A  28       61.14     60.38                                   
REMARK 500  7 ARG A  36      -73.18    -68.09                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  1YIU A    4    37  UNP    Q8C863   ITCH_MOUSE     399    432             
SEQADV 1YIU GLY A    1  UNP  Q8C863              CLONING ARTIFACT               
SEQADV 1YIU ALA A    2  UNP  Q8C863              CLONING ARTIFACT               
SEQADV 1YIU MET A    3  UNP  Q8C863              CLONING ARTIFACT               
SEQRES   1 A   37  GLY ALA MET GLY PRO LEU PRO PRO GLY TRP GLU LYS ARG          
SEQRES   2 A   37  THR ASP SER ASN GLY ARG VAL TYR PHE VAL ASN HIS ASN          
SEQRES   3 A   37  THR ARG ILE THR GLN TRP GLU ASP PRO ARG SER                  
SHEET    1   A 3 LYS A  12  THR A  14  0                                        
SHEET    2   A 3 VAL A  20  ASN A  24 -1  O  TYR A  21   N  ARG A  13           
SHEET    3   A 3 ILE A  29  GLN A  31 -1  O  GLN A  31   N  PHE A  22           
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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