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Database: PDB
Entry: 2N1I
LinkDB: 2N1I
Original site: 2N1I 
HEADER    TRANSCRIPTION                           02-APR-15   2N1I              
TITLE     STRUCTURE OF THE PR DOMAIN FROM PRDM16                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PR DOMAIN ZINC FINGER PROTEIN 16;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: PR DOMAIN (UNP RESIDUES 54-226);                           
COMPND   5 SYNONYM: PR DOMAIN-CONTAINING PROTEIN 16, TRANSCRIPTION FACTOR MEL1, 
COMPND   6 MDS1/EVI1-LIKE GENE 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 GENE: PRDM16, KIAA1675, MEL1, PFM13;                                 
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RIPL;                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PDEST 15                                  
KEYWDS    PR DOMAIN, PRDM16, SET DOMAIN, HKMT, LYSINE METHYLTRANSFERASE, MEL1,  
KEYWDS   2 TRANSCRIPTION                                                        
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    Y.SUN,G.ARMSTRONG,K.BRIKNAROVA                                        
REVDAT   1   06-JUL-16 2N1I    0                                                
JRNL        AUTH   Y.SUN,G.ARMSTRONG,K.BRIKNAROVA                               
JRNL        TITL   STRUCTURE OF THE PR DOMAIN FROM PRDM16                       
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA, CNS                                            
REMARK   3   AUTHORS     : LINGE, O'DONOGHUE AND NILGES (ARIA), BRUNGER,        
REMARK   3                 ADAMS, CLORE, GROS, NILGES AND READ (CNS)            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: CARTESIAN DYNAMICS AND POWELL             
REMARK   3  MINIMIZATION IN EXPLICIT WATER (DEFAULT ARIA REFINEMENT PROTOCOL)   
REMARK   4                                                                      
REMARK   4 2N1I COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-APR-15.                  
REMARK 100 THE RCSB ID CODE IS RCSB104303.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.8                                
REMARK 210  IONIC STRENGTH                 : 0.088                              
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.45-0.55 MM [U-99% 13C; U-99%     
REMARK 210                                   15N] PRDM16, 20 MM POTASSIUM       
REMARK 210                                   PHOSPHATE, 50 MM POTASSIUM         
REMARK 210                                   CHLORIDE, 2.5 MM DTT, 90% H2O/10%  
REMARK 210                                   D2O; 0.4-0.5 MM [U-99% 15N]        
REMARK 210                                   PRDM16, 20 MM POTASSIUM            
REMARK 210                                   PHOSPHATE, 50 MM POTASSIUM         
REMARK 210                                   CHLORIDE, 2.5 MM DTT, 90% H2O/10%  
REMARK 210                                   D2O; 0.5 MM PRDM16, 20 MM          
REMARK 210                                   POTASSIUM PHOSPHATE, 50 MM         
REMARK 210                                   POTASSIUM CHLORIDE, 2.5 MM DTT,    
REMARK 210                                   90% H2O/10% D2O                    
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC     
REMARK 210                                   ALIPHATIC; 2D 1H-13C HSQC          
REMARK 210                                   AROMATIC; 3D HNCACB; 3D CBCA(CO)   
REMARK 210                                   NH; 3D C(CO)NH; 3D HNCO; 3D        
REMARK 210                                   HN(CA)CO; 3D H(CCO)NH; 3D HCCH-    
REMARK 210                                   TOCSY; 3D CCH-TOCSY; 3D 1H-13C     
REMARK 210                                   NOESY ALIPHATIC; 3D 1H-13C NOESY   
REMARK 210                                   AROMATIC; 2D HBCB(CGCD)HD; 3D 1H-  
REMARK 210                                   15N NOESY; 2D DQF-COSY; 2D 1H-1H   
REMARK 210                                   TOCSY                              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 900 MHZ; 500 MHZ          
REMARK 210  SPECTROMETER MODEL             : VARIAN NMR SYSTEM                  
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : VNMRJ, NMRPIPE, NMRDRAW, CCPNMR,   
REMARK 210                                   ARIA, CNS, TALOS                   
REMARK 210   METHOD USED                   : MOLECULAR DYNAMICS                 
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
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: 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  55       95.45    -62.12                                   
REMARK 500  1 ASP A  59     -171.75     64.74                                   
REMARK 500  1 PHE A  60       49.71    -97.50                                   
REMARK 500  1 SER A  66       75.15     58.14                                   
REMARK 500  1 ASP A  77       71.42     54.21                                   
REMARK 500  1 ALA A  94      -71.11   -135.89                                   
REMARK 500  1 CYS A 113      -67.67   -100.57                                   
REMARK 500  1 PRO A 117     -165.56    -68.57                                   
REMARK 500  1 ALA A 119       45.85    -84.88                                   
REMARK 500  1 ALA A 121       83.79     63.20                                   
REMARK 500  1 GLU A 123      -71.86    -57.36                                   
REMARK 500  1 THR A 124      -60.52   -160.09                                   
REMARK 500  1 TRP A 128      -87.16   -152.52                                   
REMARK 500  1 GLU A 129      -47.77    175.85                                   
REMARK 500  1 GLN A 130       94.42   -178.66                                   
REMARK 500  1 SER A 138       80.40     51.38                                   
REMARK 500  1 GLN A 140       32.94    -84.18                                   
REMARK 500  1 ILE A 144      -61.82   -125.04                                   
REMARK 500  1 THR A 145       75.43     46.62                                   
REMARK 500  1 GLU A 154      -81.33    -86.52                                   
REMARK 500  1 LYS A 155       47.38   -145.69                                   
REMARK 500  1 CYS A 157       37.44    -86.09                                   
REMARK 500  1 GLN A 162      -72.50   -118.32                                   
REMARK 500  1 ASN A 182       38.17   -154.82                                   
REMARK 500  1 VAL A 214      -66.89   -139.70                                   
REMARK 500  1 TYR A 215      -56.77   -138.86                                   
REMARK 500  1 THR A 219      -21.00   -145.63                                   
REMARK 500  2 SER A  52       68.76   -113.13                                   
REMARK 500  2 PRO A  55      109.64    -59.62                                   
REMARK 500  2 PRO A  71     -159.67    -70.69                                   
REMARK 500  2 ASP A  77       75.08     49.92                                   
REMARK 500  2 SER A  89      127.06   -177.31                                   
REMARK 500  2 ALA A 106      121.07    -37.42                                   
REMARK 500  2 ARG A 118      178.99     67.30                                   
REMARK 500  2 THR A 124      -62.18   -143.59                                   
REMARK 500  2 TRP A 128      -78.55   -141.72                                   
REMARK 500  2 GLU A 129      -65.13   -167.91                                   
REMARK 500  2 LYS A 146      -62.33   -108.70                                   
REMARK 500  2 ILE A 147      177.94     61.95                                   
REMARK 500  2 ASP A 150       60.64     60.77                                   
REMARK 500  2 ALA A 160      -59.13   -172.91                                   
REMARK 500  2 ALA A 163       84.79     67.59                                   
REMARK 500  2 ARG A 173     -166.51   -112.29                                   
REMARK 500  2 ASN A 182       33.18   -153.90                                   
REMARK 500  2 GLU A 212       89.45     36.25                                   
REMARK 500  2 VAL A 214      -65.79   -108.77                                   
REMARK 500  2 THR A 219       49.72    -85.23                                   
REMARK 500  3 SER A  57       65.35   -153.91                                   
REMARK 500  3 THR A  61       77.02     46.97                                   
REMARK 500  3 PRO A  62       87.15    -68.94                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     470 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  5 TYR A 193         0.06    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 25562   RELATED DB: BMRB                                 
DBREF  2N1I A   54   226  UNP    Q9HAZ2   PRD16_HUMAN     54    226             
SEQADV 2N1I GLY A   51  UNP  Q9HAZ2              EXPRESSION TAG                 
SEQADV 2N1I SER A   52  UNP  Q9HAZ2              EXPRESSION TAG                 
SEQADV 2N1I GLY A   53  UNP  Q9HAZ2              EXPRESSION TAG                 
SEQRES   1 A  176  GLY SER GLY PHE PRO THR SER GLU ASP PHE THR PRO LYS          
SEQRES   2 A  176  GLU GLY SER PRO TYR GLU ALA PRO VAL TYR ILE PRO GLU          
SEQRES   3 A  176  ASP ILE PRO ILE PRO ALA ASP PHE GLU LEU ARG GLU SER          
SEQRES   4 A  176  SER ILE PRO GLY ALA GLY LEU GLY VAL TRP ALA LYS ARG          
SEQRES   5 A  176  LYS MET GLU ALA GLY GLU ARG LEU GLY PRO CYS VAL VAL          
SEQRES   6 A  176  VAL PRO ARG ALA ALA ALA LYS GLU THR ASP PHE GLY TRP          
SEQRES   7 A  176  GLU GLN ILE LEU THR ASP VAL GLU VAL SER PRO GLN GLU          
SEQRES   8 A  176  GLY CYS ILE THR LYS ILE SER GLU ASP LEU GLY SER GLU          
SEQRES   9 A  176  LYS PHE CYS VAL ASP ALA ASN GLN ALA GLY ALA GLY SER          
SEQRES  10 A  176  TRP LEU LYS TYR ILE ARG VAL ALA CYS SER CYS ASP ASP          
SEQRES  11 A  176  GLN ASN LEU THR MET CYS GLN ILE SER GLU GLN ILE TYR          
SEQRES  12 A  176  TYR LYS VAL ILE LYS ASP ILE GLU PRO GLY GLU GLU LEU          
SEQRES  13 A  176  LEU VAL HIS VAL LYS GLU GLY VAL TYR PRO LEU GLY THR          
SEQRES  14 A  176  VAL PRO PRO GLY LEU ASP GLU                                  
HELIX    1   1 GLY A  166  TYR A  171  5                                   6    
HELIX    2   2 SER A  177  GLN A  181  5                                   5    
HELIX    3   3 TYR A  215  VAL A  220  1                                   6    
SHEET    1   A 2 PHE A  84  ILE A  91  0                                        
SHEET    2   A 2 GLY A  95  ALA A 100 -1  O  TRP A  99   N  GLU A  85           
SHEET    1   B 3 ARG A 109  LEU A 110  0                                        
SHEET    2   B 3 GLN A 191  VAL A 196 -1  O  TYR A 194   N  LEU A 110           
SHEET    3   B 3 LEU A 183  ILE A 188 -1  N  CYS A 186   O  TYR A 193           
CISPEP   1 GLY A  111    PRO A  112          1        -2.02                     
CISPEP   2 GLY A  111    PRO A  112          2         5.58                     
CISPEP   3 GLY A  111    PRO A  112          3        -2.56                     
CISPEP   4 GLY A  111    PRO A  112          4         3.17                     
CISPEP   5 GLY A  111    PRO A  112          5         2.33                     
CISPEP   6 GLY A  111    PRO A  112          6        -2.44                     
CISPEP   7 GLY A  111    PRO A  112          7         4.91                     
CISPEP   8 GLY A  111    PRO A  112          8         0.22                     
CISPEP   9 GLY A  111    PRO A  112          9        -2.24                     
CISPEP  10 GLY A  111    PRO A  112         10        -1.18                     
CISPEP  11 GLY A  111    PRO A  112         11         2.12                     
CISPEP  12 GLY A  111    PRO A  112         12         2.25                     
CISPEP  13 GLY A  111    PRO A  112         13         1.21                     
CISPEP  14 GLY A  111    PRO A  112         14         1.52                     
CISPEP  15 GLY A  111    PRO A  112         15        -2.14                     
CISPEP  16 GLY A  111    PRO A  112         16         1.08                     
CISPEP  17 GLY A  111    PRO A  112         17        -0.90                     
CISPEP  18 GLY A  111    PRO A  112         18        -0.57                     
CISPEP  19 GLY A  111    PRO A  112         19        -2.73                     
CISPEP  20 GLY A  111    PRO A  112         20        -1.55                     
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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