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Database: PDB
Entry: 1IU2
LinkDB: 1IU2
Original site: 1IU2 
HEADER    NEUROPEPTIDE                            19-FEB-02   1IU2              
TITLE     THE FIRST PDZ DOMAIN OF PSD-95                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PSD-95;                                                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: PDZ1 DOMAIN;                                               
COMPND   5 SYNONYM: PRESYNAPTIC DENSITY PROTEIN 95;                             
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: NORWAY RAT;                                         
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    PSD-95, PDZ DOMAIN, POST SYNAPTIC DENSITY, NEUROPEPTIDE               
EXPDTA    SOLUTION NMR                                                          
NUMMDL    50                                                                    
AUTHOR    J.-F.LONG,H.TOCHIO,P.WANG,C.SALA,M.NIETHAMMER,M.SHENG,M.ZHANG         
REVDAT   4   27-DEC-23 1IU2    1       REMARK                                   
REVDAT   3   23-FEB-22 1IU2    1       REMARK                                   
REVDAT   2   24-FEB-09 1IU2    1       VERSN                                    
REVDAT   1   11-MAR-03 1IU2    0                                                
JRNL        AUTH   J.-F.LONG,H.TOCHIO,P.WANG,J.-S.FAN,C.SALA,M.NIETHAMMER,      
JRNL        AUTH 2 M.SHENG,M.ZHANG                                              
JRNL        TITL   SUPRAMODULAR STRUCTURE AND SYNERGISTIC TARGET BINDING OF THE 
JRNL        TITL 2 N-TERMINAL TANDEM PDZ DOMAINS OF PSD-95                      
JRNL        REF    J.MOL.BIOL.                   V. 327   203 2003              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   12614619                                                     
JRNL        DOI    10.1016/S0022-2836(03)00113-X                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : NMRPIPE 1.8, CNS 1.1                                 
REMARK   3   AUTHORS     : DELAGRIO (NMRPIPE), BRUNGER (CNS)                    
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1IU2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 21-FEB-02.                  
REMARK 100 THE DEPOSITION ID IS D_1000005275.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303                                
REMARK 210  PH                             : 6.8                                
REMARK 210  IONIC STRENGTH                 : 100MM KCL                          
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 20MM KPI, 100MM KCL; 20MM KPI,     
REMARK 210                                   100MM KCL                          
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_15N-SEPARATED_NOESY; 2D         
REMARK 210                                   NOESY; 3D_13C-SEPARATED_NOESY      
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ; 750 MHZ                   
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CNS 1.1                            
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 50                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS,STRUCTURES    
REMARK 210                                   WITH THE LOWEST ENERGY             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
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 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 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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
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   H    ARG A    10     O    SER A    82              1.54            
REMARK 500   H    LEU A    58     O    TYR A    87              1.57            
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  1 ARG A  10       89.25    -49.35                                   
REMARK 500  1 PRO A  26       64.13    -67.67                                   
REMARK 500  1 ILE A  28     -152.29    -88.45                                   
REMARK 500  1 ASP A  30       43.36     76.54                                   
REMARK 500  1 VAL A  53      157.78    -49.14                                   
REMARK 500  1 ASN A  61      -66.83     70.42                                   
REMARK 500  1 GLU A  62       29.75   -163.39                                   
REMARK 500  1 GLU A  67       44.62   -145.97                                   
REMARK 500  1 SER A  82      -91.31   -130.45                                   
REMARK 500  2 ARG A  10       88.89    -50.78                                   
REMARK 500  2 PRO A  26       63.07    -65.96                                   
REMARK 500  2 ILE A  28     -151.75    -93.73                                   
REMARK 500  2 ASP A  30       45.38     76.88                                   
REMARK 500  2 LYS A  38      134.24   -172.41                                   
REMARK 500  2 ASN A  54       -2.01     76.60                                   
REMARK 500  2 GLU A  62       33.43     78.86                                   
REMARK 500  2 GLU A  67       76.27   -150.80                                   
REMARK 500  2 SER A  82      -90.25   -142.19                                   
REMARK 500  3 ARG A  10       88.92    -51.40                                   
REMARK 500  3 PRO A  26       64.53    -67.27                                   
REMARK 500  3 ILE A  28     -155.77    -83.13                                   
REMARK 500  3 ASP A  30       42.12   -179.34                                   
REMARK 500  3 LYS A  38      141.23   -170.29                                   
REMARK 500  3 VAL A  53      157.51    -49.08                                   
REMARK 500  3 ASN A  54       -2.31     77.03                                   
REMARK 500  3 PHE A  59      143.90   -171.61                                   
REMARK 500  3 GLU A  62       32.29     78.73                                   
REMARK 500  3 GLU A  67       45.38   -140.56                                   
REMARK 500  3 SER A  82      -90.05   -142.84                                   
REMARK 500  4 ARG A  10       92.13    -44.76                                   
REMARK 500  4 ASN A  12      -74.42     64.65                                   
REMARK 500  4 PRO A  26       60.82    -67.93                                   
REMARK 500  4 ILE A  28     -154.04    -90.39                                   
REMARK 500  4 ASP A  30       40.09    172.80                                   
REMARK 500  4 LYS A  38      136.06   -171.55                                   
REMARK 500  4 VAL A  53      157.57    -49.17                                   
REMARK 500  4 ASN A  54       -3.02     77.40                                   
REMARK 500  4 GLU A  62       34.00     79.55                                   
REMARK 500  4 VAL A  65       40.83    -95.97                                   
REMARK 500  4 SER A  82      -89.38   -120.68                                   
REMARK 500  5 ARG A  10       88.20    -47.83                                   
REMARK 500  5 PRO A  26       62.17    -66.72                                   
REMARK 500  5 ILE A  28     -151.40    -93.25                                   
REMARK 500  5 ASP A  30       45.88     77.23                                   
REMARK 500  5 LYS A  38      134.59   -172.52                                   
REMARK 500  5 ASN A  54       -1.54     75.29                                   
REMARK 500  5 ASN A  61      -67.56     67.82                                   
REMARK 500  5 GLU A  62       32.27   -156.41                                   
REMARK 500  5 VAL A  65       40.07    -92.82                                   
REMARK 500  5 GLU A  67       70.64   -152.87                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     526 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1IU0   RELATED DB: PDB                                   
REMARK 900 1IU0 IS ENERGY MINIMIZED AVERAGE COORDINATE                          
DBREF  1IU2 A    1    91  UNP    P31016   DLG4_RAT        61    151             
SEQRES   1 A   91  MET GLU TYR GLU GLU ILE THR LEU GLU ARG GLY ASN SER          
SEQRES   2 A   91  GLY LEU GLY PHE SER ILE ALA GLY GLY THR ASP ASN PRO          
SEQRES   3 A   91  HIS ILE GLY ASP ASP PRO SER ILE PHE ILE THR LYS ILE          
SEQRES   4 A   91  ILE PRO GLY GLY ALA ALA ALA GLN ASP GLY ARG LEU ARG          
SEQRES   5 A   91  VAL ASN ASP SER ILE LEU PHE VAL ASN GLU VAL ASP VAL          
SEQRES   6 A   91  ARG GLU VAL THR HIS SER ALA ALA VAL GLU ALA LEU LYS          
SEQRES   7 A   91  GLU ALA GLY SER ILE VAL ARG LEU TYR VAL MET ARG ARG          
HELIX    1   1 GLY A   43  GLY A   49  1                                   7    
HELIX    2   2 ARG A   66  VAL A   68  5                                   3    
HELIX    3   3 THR A   69  ALA A   80  1                                  12    
SHEET    1   A 4 GLU A   2  GLU A   9  0                                        
SHEET    2   A 4 ILE A  83  ARG A  90 -1  O  LEU A  86   N  ILE A   6           
SHEET    3   A 4 PHE A  59  VAL A  60 -1  N  PHE A  59   O  TYR A  87           
SHEET    4   A 4 VAL A  63  ASP A  64 -1  O  VAL A  63   N  VAL A  60           
SHEET    1   B 3 PHE A  17  ALA A  20  0                                        
SHEET    2   B 3 ILE A  34  ILE A  39 -1  O  LYS A  38   N  SER A  18           
SHEET    3   B 3 SER A  56  ILE A  57 -1  O  ILE A  57   N  ILE A  34           
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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