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Database: PDB
Entry: 4A4E
LinkDB: 4A4E
Original site: 4A4E 
HEADER    RNA BINDING PROTEIN                     12-OCT-11   4A4E              
TITLE     SOLUTION STRUCTURE OF SMN TUDOR DOMAIN IN COMPLEX WITH SYMMETRICALLY  
TITLE    2 DIMETHYLATED ARGININE                                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SURVIVAL MOTOR NEURON PROTEIN;                             
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: TUDOR DOMAIN, RESIDUES 84-147;                             
COMPND   5 SYNONYM: SURVIVAL MOTOR NEURON PROTEIN SMN, COMPONENT OF GEMS 1,     
COMPND   6 GEMIN-1;                                                             
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    RNA BINDING PROTEIN                                                   
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    K.TRIPSIANES,T.MADL,M.MACHYNA,D.FESSAS,C.ENGLBRECHT,U.FISCHER,        
AUTHOR   2 K.M.NEUGEBAUER,M.SATTLER                                             
REVDAT   4   14-JUN-23 4A4E    1       REMARK                                   
REVDAT   3   28-DEC-11 4A4E    1       ATOM                                     
REVDAT   2   14-DEC-11 4A4E    1       JRNL                                     
REVDAT   1   30-NOV-11 4A4E    0                                                
JRNL        AUTH   K.TRIPSIANES,T.MADL,M.MACHYNA,D.FESSAS,C.ENGLBRECHT,         
JRNL        AUTH 2 U.FISCHER,K.M.NEUGEBAUER,M.SATTLER                           
JRNL        TITL   STRUCTURAL BASIS FOR DIMETHYL-ARGININE RECOGNITION BY THE    
JRNL        TITL 2 TUDOR DOMAINS OF HUMAN SMN AND SPF30 PROTEINS                
JRNL        REF    NAT.STRUCT.MOL.BIOL.          V.  18  1414 2011              
JRNL        REFN                   ISSN 1545-9993                               
JRNL        PMID   22101937                                                     
JRNL        DOI    10.1038/NSMB.2185                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3                 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ, RICE,   
REMARK   3                 SIMONSON,WARREN                                      
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4A4E COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 12-OCT-11.                  
REMARK 100 THE DEPOSITION ID IS D_1290049970.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298.0; 298.0; 298.0; 298.0;        
REMARK 210                                   298.0; 298.0                       
REMARK 210  PH                             : 6.5; 6.5; 6.5; 6.5; 6.5; 6.5       
REMARK 210  IONIC STRENGTH                 : 50; 50; 50; 50; 50; 50             
REMARK 210  PRESSURE                       : 1.0 ATM; 1.0 ATM; 1.0 ATM; 1.0     
REMARK 210                                   ATM; 1.0 ATM; 1.0 ATM              
REMARK 210  SAMPLE CONTENTS                : 93% WATER/7% D2O                   
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 15N-EDITED 3D NOESY; F1 15N/13C    
REMARK 210                                   FILTERED; 15N- EDITED 3D NOESY;    
REMARK 210                                   13C- EDITED 3D NOESY (ALIPHATICS)  
REMARK 210                                   ; 13C-EDITED 3D NOESY              
REMARK 210                                   (ALIPHATICS); 13C- EDITED 3D       
REMARK 210                                   NOESY (AROMATICS); 13C-EDITED 3D   
REMARK 210                                   NOESY (AROMATICS)                  
REMARK 210  SPECTROMETER FIELD STRENGTH    : 750 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TALOS, CYANA, CNS                  
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LOWEST ENERGY                      
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NONE                                                         
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   HZ1  LYS A    93     OD2  ASP A    96              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  2 ALA A  86      -35.92     74.60                                   
REMARK 500  2 ALA A  87      109.91    -53.56                                   
REMARK 500  3 ALA A  86      103.08   -169.44                                   
REMARK 500  3 ALA A  87      109.92     76.60                                   
REMARK 500  7 CYS A 146       43.70    -82.38                                   
REMARK 500  8 ALA A  87       96.22     68.94                                   
REMARK 500  9 THR A  85     -167.52     56.01                                   
REMARK 500  9 SER A  88       19.50   -164.11                                   
REMARK 500  9 GLN A  90       -0.43   -141.88                                   
REMARK 500  9 CYS A 146       98.68   -162.85                                   
REMARK 500 10 ALA A  87       81.67     67.74                                   
REMARK 500 11 CYS A  98     -168.60   -162.77                                   
REMARK 500 15 CYS A 146       24.95   -140.80                                   
REMARK 500 16 SER A  88       90.47    -69.57                                   
REMARK 500 17 ALA A  86      -55.75   -160.47                                   
REMARK 500 18 ALA A  86      -83.11   -177.99                                   
REMARK 500 18 ALA A  87      -82.39     47.64                                   
REMARK 500 18 CYS A 146       -1.77     74.81                                   
REMARK 500 19 ALA A  86      -49.61     73.81                                   
REMARK 500 19 SER A  88       19.33   -152.44                                   
REMARK 500 19 LEU A  89       58.01    -91.18                                   
REMARK 500 19 GLN A  90       11.91   -154.39                                   
REMARK 500 20 ALA A  86       -8.20     72.72                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2MR A 1148                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1G5V   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF THE TUDOR DOMAIN OF THE HUMAN SMNPROTEIN       
REMARK 900 RELATED ID: 1MHN   RELATED DB: PDB                                   
REMARK 900 HIGH RESOLUTION CRYSTAL STRUCTURE OF THE SMN TUDOR DOMAIN            
REMARK 900 RELATED ID: 4A4G   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF SMN TUDOR DOMAIN IN COMPLEX WITH               
REMARK 900 ASYMMETRICALLY DIMETHYLATED ARGININE                                 
REMARK 900 RELATED ID: 4A4F   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF SPF30 TUDOR DOMAIN IN COMPLEX WITH             
REMARK 900 SYMMETRICALLY DIMETHYLATED ARGININE                                  
REMARK 900 RELATED ID: 4A4H   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF SPF30 TUDOR DOMAIN IN COMPLEX WITH             
REMARK 900 ASYMMETRICALLY DIMETHYLATED ARGININE                                 
REMARK 900 RELATED ID: 18005   RELATED DB: BMRB                                 
DBREF  4A4E A   84   147  UNP    Q16637   SMN_HUMAN       84    147             
SEQRES   1 A   64  ASN THR ALA ALA SER LEU GLN GLN TRP LYS VAL GLY ASP          
SEQRES   2 A   64  LYS CYS SER ALA ILE TRP SER GLU ASP GLY CYS ILE TYR          
SEQRES   3 A   64  PRO ALA THR ILE ALA SER ILE ASP PHE LYS ARG GLU THR          
SEQRES   4 A   64  CYS VAL VAL VAL TYR THR GLY TYR GLY ASN ARG GLU GLU          
SEQRES   5 A   64  GLN ASN LEU SER ASP LEU LEU SER PRO ILE CYS GLU              
HET    2MR  A1148      33                                                       
HETNAM     2MR N3, N4-DIMETHYLARGININE                                          
FORMUL   2  2MR    C8 H18 N4 O2                                                 
HELIX    1   1 SER A  139  LEU A  141  5                                   3    
SHEET    1  AA 4 LYS A  97  ILE A 101  0                                        
SHEET    2  AA 4 ILE A 108  ASP A 117 -1  O  TYR A 109   N  ALA A 100           
SHEET    3  AA 4 THR A 122  TYR A 127 -1  O  THR A 122   N  ASP A 117           
SHEET    4  AA 4 ARG A 133  ASN A 137 -1  O  GLU A 134   N  VAL A 125           
SITE     1 AC1  6 TRP A 102  ASP A 105  TYR A 109  TYR A 127                    
SITE     2 AC1  6 TYR A 130  ASN A 132                                          
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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