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Database: PDB
Entry: 2MDJ
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Original site: 2MDJ 
HEADER    TRANSFERASE                             11-SEP-13   2MDJ              
TITLE     SOLUTION STRUCTURE OF WW DOMAIN WITH POLYPROLINE STRETCH (PP2WW) OF   
TITLE    2 HYPB                                                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HISTONE-LYSINE N-METHYLTRANSFERASE SETD2;                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 2377-2430;                                    
COMPND   5 SYNONYM: HIF-1, HUNTINGTIN YEAST PARTNER B, HUNTINGTIN-INTERACTING   
COMPND   6 PROTEIN 1, HIP-1, HUNTINGTIN-INTERACTING PROTEIN B, LYSINE N-        
COMPND   7 METHYLTRANSFERASE 3A, SET DOMAIN-CONTAINING PROTEIN 2, HSET2,        
COMPND   8 P231HBP;                                                             
COMPND   9 EC: 2.1.1.43;                                                        
COMPND  10 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: SETD2, HIF1, HYPB, KIAA1732, KMT3A, SET2, HSPC069;             
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET-32M                                    
KEYWDS    WW DOMAIN, HYPB, POLYPROLINE, TRANSFERASE                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    15                                                                    
AUTHOR    Y.GAO,H.HU                                                            
REVDAT   1   10-SEP-14 2MDJ    0                                                
JRNL        AUTH   Y.G.GAO,H.YANG,J.ZHAO,Y.J.JIANG,H.Y.HU                       
JRNL        TITL   AUTOINHIBITORY STRUCTURE OF THE WW DOMAIN OF HYPB/SETD2      
JRNL        TITL 2 REGULATES ITS INTERACTION WITH THE PROLINE-RICH REGION OF    
JRNL        TITL 3 HUNTINGTIN                                                   
JRNL        REF    STRUCTURE                     V.  22   378 2014              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   24412394                                                     
JRNL        DOI    10.1016/J.STR.2013.12.005                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA                                                 
REMARK   3   AUTHORS     : NULL                                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2MDJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 12-SEP-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB103506.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : 0.08                               
REMARK 210  PRESSURE                       : AMBIENT ATM                        
REMARK 210  SAMPLE CONTENTS                : 500UM [U-99% 13C; U-99% 15N]       
REMARK 210                                   PP2WW-1, 20MM SODIUM PHOSPHATE-2,  
REMARK 210                                   50MM SODIUM CHLORIDE-3, 0.05%(W/   
REMARK 210                                   V) SODIUM AZIDE-4, 95% H2O/5% D2O  
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D CBCA(CO)NH;     
REMARK 210                                   3D HNCACB; 3D HNCO; 3D HNHA; 3D    
REMARK 210                                   C(CO)NH; 3D HCCH-COSY; 3D 1H-15N   
REMARK 210                                   NOESY; 3D 1H-13C NOESY ALIPHATIC   
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, SPARKY, CNS, ARIA,        
REMARK 210                                   MOLMOL                             
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 15                                 
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 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  HD21  ASN A    20    HG22  VAL A    36              1.07            
REMARK 500   HG3  ARG A    25     H    ASP A    26              1.15            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500  6 TYR A  34   CE1   TYR A  34   CZ      0.115                       
REMARK 500  6 TYR A  34   CZ    TYR A  34   CE2    -0.118                       
REMARK 500  8 TYR A  34   CE1   TYR A  34   CZ      0.110                       
REMARK 500  8 TYR A  34   CZ    TYR A  34   CE2    -0.120                       
REMARK 500  9 TYR A  34   CZ    TYR A  34   CE2    -0.080                       
REMARK 500 10 TYR A  34   CE1   TYR A  34   CZ      0.146                       
REMARK 500 10 TYR A  34   CZ    TYR A  34   CE2    -0.157                       
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 PRO A  12       94.04    -48.79                                   
REMARK 500  1 ILE A  15      142.26    -31.88                                   
REMARK 500  1 VAL A  16      178.79    -51.13                                   
REMARK 500  1 PRO A  19       -4.84    -54.48                                   
REMARK 500  1 GLU A  28       40.13    -83.74                                   
REMARK 500  1 PRO A  51     -140.15    -65.60                                   
REMARK 500  2 LYS A  13      137.76     81.59                                   
REMARK 500  2 ILE A  15      161.54     53.63                                   
REMARK 500  2 PRO A  19       -6.54    -54.83                                   
REMARK 500  2 GLU A  28       38.80    -96.33                                   
REMARK 500  2 PRO A  51     -152.59    -69.70                                   
REMARK 500  3 PRO A  12     -168.45   -107.86                                   
REMARK 500  3 LYS A  13      -46.77   -169.67                                   
REMARK 500  3 ILE A  15      139.72    -38.72                                   
REMARK 500  3 PRO A  19       -4.77    -56.42                                   
REMARK 500  3 ALA A  24      179.11    179.68                                   
REMARK 500  3 GLU A  28       41.15    -94.30                                   
REMARK 500  3 ARG A  39       36.96     71.63                                   
REMARK 500  3 PRO A  51     -132.84    -64.13                                   
REMARK 500  3 ALA A  55       33.47    162.54                                   
REMARK 500  4 LYS A  13      -52.31   -165.47                                   
REMARK 500  4 PRO A  19       -1.15    -54.50                                   
REMARK 500  4 ALA A  24     -179.80   -177.62                                   
REMARK 500  4 GLU A  28       39.67    -92.22                                   
REMARK 500  4 PRO A  51      -96.17    -65.14                                   
REMARK 500  5 LYS A  13     -146.98   -124.89                                   
REMARK 500  5 ILE A  15      170.38     52.56                                   
REMARK 500  5 VAL A  16     -156.97    -73.04                                   
REMARK 500  5 GLU A  28       41.64    -89.11                                   
REMARK 500  5 PRO A  45      154.06    -46.75                                   
REMARK 500  5 PRO A  51     -125.33    -64.61                                   
REMARK 500  6 PRO A  12      104.89    -34.76                                   
REMARK 500  6 ILE A  15      135.42    -39.50                                   
REMARK 500  6 PRO A  19       -2.24    -54.03                                   
REMARK 500  6 GLU A  28       38.95    -88.36                                   
REMARK 500  6 ARG A  39       46.26     71.13                                   
REMARK 500  6 PRO A  51     -134.42    -63.79                                   
REMARK 500  7 ILE A  15      132.49    -36.18                                   
REMARK 500  7 VAL A  16     -166.68    -61.35                                   
REMARK 500  7 PRO A  19       -3.74    -55.16                                   
REMARK 500  7 GLU A  28       38.10    -88.75                                   
REMARK 500  7 PRO A  51     -137.06    -64.96                                   
REMARK 500  8 ILE A  15      138.12    -35.59                                   
REMARK 500  8 VAL A  16     -163.99    -70.48                                   
REMARK 500  8 PRO A  19       -4.44    -56.77                                   
REMARK 500  8 GLU A  28       38.95    -88.34                                   
REMARK 500  8 PRO A  45      159.89    -47.32                                   
REMARK 500  8 THR A  47       55.52    -90.76                                   
REMARK 500  8 PRO A  51     -111.24    -60.01                                   
REMARK 500  8 ALA A  55      -46.80     73.45                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      99 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500 15 TYR A  34         0.05    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 19488   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: 2MDC   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2MDI   RELATED DB: PDB                                   
DBREF  2MDJ A    3    56  UNP    Q9BYW2   SETD2_HUMAN   2377   2430             
SEQADV 2MDJ GLY A    1  UNP  Q9BYW2              EXPRESSION TAG                 
SEQADV 2MDJ SER A    2  UNP  Q9BYW2              EXPRESSION TAG                 
SEQRES   1 A   56  GLY SER ASP LEU PRO PRO PRO SER PRO PRO LYS PRO LYS          
SEQRES   2 A   56  THR ILE VAL LEU PRO PRO ASN TRP LYS THR ALA ARG ASP          
SEQRES   3 A   56  PRO GLU GLY LYS ILE TYR TYR TYR HIS VAL ILE THR ARG          
SEQRES   4 A   56  GLN THR GLN TRP ASP PRO PRO THR TRP GLU SER PRO GLY          
SEQRES   5 A   56  ASP ASP ALA SER                                              
SHEET    1   A 3 LYS A  22  THR A  23  0                                        
SHEET    2   A 3 TYR A  33  HIS A  35 -1  O  TYR A  34   N  LYS A  22           
SHEET    3   A 3 GLN A  40  GLN A  42 -1  O  GLN A  42   N  TYR A  33           
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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