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Database: PDB
Entry: 2LO4
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Original site: 2LO4 
HEADER    PROTEIN TRANSPORT                       12-JAN-12   2LO4              
TITLE     NMR SOLUTION STRUCTURE OF OPTINEURIN ZINC-FINGER DOMAIN               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: OPTINEURIN;                                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: E3-14.7K-INTERACTING PROTEIN, FIP-2, HUNTINGTIN YEAST       
COMPND   5 PARTNER L, HUNTINGTIN-INTERACTING PROTEIN 7, HIP-7, HUNTINGTIN-      
COMPND   6 INTERACTING PROTEIN L, NEMO-RELATED PROTEIN, OPTIC NEUROPATHY-       
COMPND   7 INDUCING PROTEIN, TRANSCRIPTION FACTOR IIIA-INTERACTING PROTEIN,     
COMPND   8 TFIIIA-INTP;                                                         
COMPND   9 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: OPTN, FIP2, GLC1E, HIP7, HYPL, NRP;                            
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21/DE3;                                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET28B                                     
KEYWDS    ZINC-FINGER, NEMO, PROTEIN TRANSPORT                                  
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    R.C.WILSON,J.WOLFSBERGER,P.D.TWIGG                                    
REVDAT   1   23-JAN-13 2LO4    0                                                
JRNL        AUTH   R.C.WILSON,T.H.CAUDLE,J.WOLFSBERGER,P.D.TWIGG                
JRNL        TITL   NMR SOLUTION STRUCTURE OF OPTINEURIN ZINC-FINGER DOMAIN      
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA, X-PLOR                                         
REMARK   3   AUTHORS     : LINGE, O'DONOGHUE AND NILGES (ARIA), SCHWIETERS,     
REMARK   3                 KUSZEWSKI, TJANDRA AND CLORE (X-PLOR)                
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: DGSA-DISTANCE GEOMETRY SIMULATED          
REMARK   3  ANNEALING                                                           
REMARK   4                                                                      
REMARK   4 2LO4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JAN-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB102622.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 273                                
REMARK 210  PH                             : 7.3                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1.1 MM [U-100% 13C; U-100% 15N]    
REMARK 210                                   OPTN550, 50 MM SODIUM PHOSPHATE,   
REMARK 210                                   50 MM SODIUM CHLORIDE, 0.12 MM     
REMARK 210                                   DSS, 90 % H2O, 10 % D2O, 0.9 %     
REMARK 210                                   SODIUM AZIDE, 100 UM ZNSO4, 90%    
REMARK 210                                   H2O/10% D2O; 1.1 MM [U-100% 15N]   
REMARK 210                                   OPTN550, 50 MM SODIUM PHOSPHATE,   
REMARK 210                                   50 MM SODIUM CHLORIDE, 0.12 MM     
REMARK 210                                   DSS, 90 % H2O, 10 % D2O, 0.9 %     
REMARK 210                                   SODIUM AZIDE, 100 UM ZNSO4, 90%    
REMARK 210                                   H2O/10% D2O                        
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D HNCO; 3D        
REMARK 210                                   CBCA(CO)NH; 3D HNCACB; 3D HNHA;    
REMARK 210                                   3D 1H-15N NOESY; 3D HCCH-TOCSY;    
REMARK 210                                   2D 1H-1H NOESY                     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, NMRVIEW, ARIA, X-PLOR,    
REMARK 210                                   TALOS                              
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 10                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST ENERGY  
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 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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-10                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     GLY A     2                                                      
REMARK 465     SER A     3                                                      
REMARK 465     SER A     4                                                      
REMARK 465     HIS A     5                                                      
REMARK 465     HIS A     6                                                      
REMARK 465     HIS A     7                                                      
REMARK 465     HIS A     8                                                      
REMARK 465     HIS A     9                                                      
REMARK 465     HIS A    10                                                      
REMARK 465     SER A    11                                                      
REMARK 465     SER A    12                                                      
REMARK 465     GLY A    13                                                      
REMARK 465     LEU A    14                                                      
REMARK 465     VAL A    15                                                      
REMARK 465     PRO A    16                                                      
REMARK 465     ARG A    17                                                      
REMARK 465     GLY A    18                                                      
REMARK 465     SER A    19                                                      
REMARK 465     HIS A    20                                                      
REMARK 465     MET A    21                                                      
REMARK 465     ALA A    22                                                      
REMARK 465     SER A    23                                                      
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   O    CYS A    29     H    GLY A    33              1.55            
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 CYS A  32       32.11   -144.64                                   
REMARK 500  1 GLU A  34      -37.96    153.49                                   
REMARK 500  1 LEU A  36       72.12   -172.26                                   
REMARK 500  1 ASP A  38      -77.66    -88.02                                   
REMARK 500  1 ILE A  39      -77.86   -156.05                                   
REMARK 500  2 GLU A  34      -45.50   -163.63                                   
REMARK 500  2 PRO A  37      -99.26    -76.33                                   
REMARK 500  2 ASP A  38      -54.70   -143.38                                   
REMARK 500  2 ILE A  39      -24.94   -143.01                                   
REMARK 500  2 ASP A  40      -83.85    -73.78                                   
REMARK 500  3 GLU A  34      -40.60   -168.79                                   
REMARK 500  3 PRO A  37     -128.34    -36.95                                   
REMARK 500  3 ASP A  38      -39.71   -142.01                                   
REMARK 500  3 ILE A  39      -20.04   -146.68                                   
REMARK 500  3 ASP A  40      -74.84    -71.03                                   
REMARK 500  4 GLU A  34      -49.80   -173.11                                   
REMARK 500  4 PRO A  37     -120.01    -42.56                                   
REMARK 500  4 ASP A  38      -47.88   -141.57                                   
REMARK 500  4 ILE A  39      -17.79   -144.31                                   
REMARK 500  4 ASP A  40      -81.37    -73.74                                   
REMARK 500  5 GLU A  34      -50.59   -153.41                                   
REMARK 500  5 PRO A  37     -126.59    -44.45                                   
REMARK 500  5 ASP A  38      -59.69   -139.87                                   
REMARK 500  5 ILE A  39      -35.42   -145.66                                   
REMARK 500  5 ASP A  40      -81.94    -66.28                                   
REMARK 500  6 PRO A  25      123.91    -29.72                                   
REMARK 500  6 GLU A  34      -46.33   -148.26                                   
REMARK 500  6 PRO A  37     -137.38    -37.98                                   
REMARK 500  6 ASP A  38      -57.38   -139.29                                   
REMARK 500  6 ILE A  39      -34.28   -145.04                                   
REMARK 500  6 ASP A  40      -75.41    -71.39                                   
REMARK 500  7 GLU A  34      -46.46   -155.49                                   
REMARK 500  7 ASP A  38       35.10   -142.61                                   
REMARK 500  7 ILE A  39      -37.92     -9.40                                   
REMARK 500  8 PRO A  30      -29.99    -37.02                                   
REMARK 500  8 CYS A  32       14.37   -149.85                                   
REMARK 500  8 GLU A  34      -52.29   -155.67                                   
REMARK 500  8 PRO A  37     -134.60    -22.97                                   
REMARK 500  8 ASP A  38      -59.19   -143.31                                   
REMARK 500  8 ILE A  39      -41.58   -144.32                                   
REMARK 500  8 ASP A  40      -74.26    -71.71                                   
REMARK 500  9 GLU A  34      -53.66   -154.39                                   
REMARK 500  9 PRO A  37     -150.17    -47.16                                   
REMARK 500  9 ASP A  38      -71.63   -143.25                                   
REMARK 500  9 ILE A  39      -62.70    -27.81                                   
REMARK 500 10 PRO A  25      140.97    -34.45                                   
REMARK 500 10 PRO A  30      -73.68    -83.41                                   
REMARK 500 10 GLU A  34      -47.63   -174.12                                   
REMARK 500 10 LEU A  36       73.41   -115.73                                   
REMARK 500 10 ASP A  38      -77.91    -85.45                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      51 RAMACHANDRAN OUTLIERS.                        
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                           1  ZN A 300  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A  45   NE2                                                    
REMARK 620 2 CYS A  49   SG  109.9                                              
REMARK 620 3 CYS A  29   SG  111.1 107.3                                        
REMARK 620 4 CYS A  32   SG  109.5 109.3 109.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 300                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2JVX   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 18195   RELATED DB: BMRB                                 
DBREF  2LO4 A   24    51  UNP    Q96CV9   OPTN_HUMAN     550    577             
SEQADV 2LO4 MET A    1  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 GLY A    2  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 SER A    3  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 SER A    4  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 HIS A    5  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 HIS A    6  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 HIS A    7  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 HIS A    8  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 HIS A    9  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 HIS A   10  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 SER A   11  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 SER A   12  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 GLY A   13  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 LEU A   14  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 VAL A   15  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 PRO A   16  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 ARG A   17  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 GLY A   18  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 SER A   19  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 HIS A   20  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 MET A   21  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 ALA A   22  UNP  Q96CV9              EXPRESSION TAG                 
SEQADV 2LO4 SER A   23  UNP  Q96CV9              EXPRESSION TAG                 
SEQRES   1 A   51  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A   51  LEU VAL PRO ARG GLY SER HIS MET ALA SER ILE PRO ILE          
SEQRES   3 A   51  HIS SER CYS PRO LYS CYS GLY GLU VAL LEU PRO ASP ILE          
SEQRES   4 A   51  ASP THR LEU GLN ILE HIS VAL MET ASP CYS ILE ILE              
HET     ZN  A 300       1                                                       
HETNAM      ZN ZINC ION                                                         
FORMUL   2   ZN    ZN 2+                                                        
HELIX    1   1 ILE A   39  CYS A   49  1                                  11    
LINK         NE2 HIS A  45                ZN    ZN A 300     1555   1555  2.12  
LINK         SG  CYS A  49                ZN    ZN A 300     1555   1555  2.28  
LINK         SG  CYS A  29                ZN    ZN A 300     1555   1555  2.30  
LINK         SG  CYS A  32                ZN    ZN A 300     1555   1555  2.30  
SITE     1 AC1  4 CYS A  29  CYS A  32  HIS A  45  CYS A  49                    
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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