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Database: PDB
Entry: 2LV9
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HEADER    TRANSFERASE                             29-JUN-12   2LV9              
TITLE     SOLUTION NMR STRUCTURE OF THE PHD DOMAIN OF HUMAN MLL5, NORTHEAST     
TITLE    2 STRUCTURAL GENOMICS CONSORTIUM TARGET HR6512A                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HISTONE-LYSINE N-METHYLTRANSFERASE MLL5;                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: PHD-TYPE DOMAIN RESIDUES 109-188;                          
COMPND   5 SYNONYM: LYSINE N-METHYLTRANSFERASE 2E, KMT2E, MYELOID/LYMPHOID OR   
COMPND   6 MIXED-LINEAGE LEUKEMIA PROTEIN 5;                                    
COMPND   7 EC: 2.1.1.43;                                                        
COMPND   8 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: MLL5, KMT2E;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET28B                                     
KEYWDS    ZINC FINGER, TRANSCRIPTION, PROTEIN BINDING, NESG, NORTHEAST          
KEYWDS   2 STRUCTURAL GENOMICS CONSORTIUM, SGC, STRUCTURAL GENOMICS CONSORTIUM, 
KEYWDS   3 PSI-BIOLOGY, TRANSFERASE                                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    A.LEMAK,A.YEE,S.HOULISTON,M.GARCIA,H.WU,J.MIN,G.T.MONTELIONE,         
AUTHOR   2 C.ARROWSMITH,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG),        
AUTHOR   3 STRUCTURAL GENOMICS CONSORTIUM (SGC),CHAPERONE-ENABLED STUDIES OF    
AUTHOR   4 EPIGENETIC REGULATION ENZYMES (CEBS)                                 
REVDAT   2   28-NOV-12 2LV9    1       AUTHOR                                   
REVDAT   1   05-SEP-12 2LV9    0                                                
JRNL        AUTH   A.LEMAK,A.YEE,S.HOULISTON,M.GARCIA,H.WU,J.MIN,               
JRNL        AUTH 2 G.T.MONTELIONE,C.ARROWSMITH                                  
JRNL        TITL   NMR SOLUTION STRUCTURE OF THE HUMAN MLL5 PHD DOMAIN (CASP    
JRNL        TITL 2 TARGET)                                                      
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2LV9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-JUL-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB102876.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : 300                                
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.5 MM [U-13C; U-15N] PROTEIN,     
REMARK 210                                   10 MM TRIS, 300 MM SODIUM          
REMARK 210                                   CHLORIDE, 10 UM ZNSO4, 1 MM DTT,   
REMARK 210                                   0.01 % NAN3, 90% H2O/10% D2O       
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D HNCO; 3D HNCA; 3D CBCA(CO)NH;   
REMARK 210                                   3D HBHA(CO)NH; 3D HCCH-TOCSY; 3D   
REMARK 210                                   (H)CCH-TOCSY; 3D 1H-15N NOESY; 3D  
REMARK 210                                   1H-13C NOESY ALIPHATIC; 3D 1H-13C  
REMARK 210                                   NOESY AROMATIC                     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, SPARKY, FMC, TALOS,       
REMARK 210                                   PSVS, CYANA                        
REMARK 210   METHOD USED                   : RESTRAINED MOLECULAR DYNAMICS      
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
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 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 1-20                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     MET A    91                                                      
REMARK 465     HIS A    92                                                      
REMARK 465     HIS A    93                                                      
REMARK 465     HIS A    94                                                      
REMARK 465     HIS A    95                                                      
REMARK 465     HIS A    96                                                      
REMARK 465     HIS A    97                                                      
REMARK 465     SER A    98                                                      
REMARK 465     SER A    99                                                      
REMARK 465     GLY A   100                                                      
REMARK 465     ARG A   101                                                      
REMARK 465     GLU A   102                                                      
REMARK 465     ASN A   103                                                      
REMARK 465     LEU A   104                                                      
REMARK 465     TYR A   105                                                      
REMARK 465     PHE A   106                                                      
REMARK 465     GLN A   107                                                      
REMARK 465     GLY A   108                                                      
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 ASP A 111      -49.68   -154.11                                   
REMARK 500  1 ARG A 120       79.78   -113.75                                   
REMARK 500  1 LYS A 137      -70.84    -74.65                                   
REMARK 500  1 ASP A 169       84.05    -67.01                                   
REMARK 500  2 ASP A 169      100.67    -56.10                                   
REMARK 500  3 ARG A 120       77.73   -118.89                                   
REMARK 500  4 ASP A 128      -21.30   -144.11                                   
REMARK 500  5 ARG A 120       74.14   -117.73                                   
REMARK 500  6 ARG A 120       74.67   -109.27                                   
REMARK 500  7 ASP A 111       47.13    -92.75                                   
REMARK 500  7 ASP A 129      -60.73   -102.26                                   
REMARK 500  7 SER A 139      -12.41     69.78                                   
REMARK 500  8 ARG A 120       77.64   -109.96                                   
REMARK 500  8 ASP A 128      -37.47   -143.25                                   
REMARK 500  8 SER A 139       17.96     58.66                                   
REMARK 500  8 SER A 185       76.92   -108.82                                   
REMARK 500  9 ARG A 120       77.27   -114.19                                   
REMARK 500  9 HIS A 127      114.19    -39.96                                   
REMARK 500  9 SER A 185       46.89    -90.14                                   
REMARK 500 10 GLU A 110       26.01    -77.73                                   
REMARK 500 10 ARG A 120       72.48   -102.04                                   
REMARK 500 10 ASP A 169       95.19    -65.54                                   
REMARK 500 11 ARG A 120       73.97   -110.54                                   
REMARK 500 11 THR A 157       73.15   -102.90                                   
REMARK 500 13 ARG A 120       77.02   -114.37                                   
REMARK 500 13 SER A 139       17.93     55.33                                   
REMARK 500 14 SER A 113       89.45   -152.70                                   
REMARK 500 14 ARG A 120       73.70   -109.47                                   
REMARK 500 14 ASP A 186       89.36    -66.32                                   
REMARK 500 15 ASP A 111       55.96   -116.53                                   
REMARK 500 15 ASP A 129      -65.96   -121.94                                   
REMARK 500 16 ARG A 120       74.90   -112.12                                   
REMARK 500 16 THR A 157       75.14   -100.38                                   
REMARK 500 17 ARG A 120       74.37   -115.71                                   
REMARK 500 17 ASP A 129      -66.21   -103.20                                   
REMARK 500 17 ASP A 169       88.37    -68.55                                   
REMARK 500 18 ARG A 120       78.51   -119.25                                   
REMARK 500 19 ARG A 120       74.80   -100.04                                   
REMARK 500 20 GLU A 110       96.21   -165.74                                   
REMARK 500 20 ARG A 120       75.54   -113.14                                   
REMARK 500 20 HIS A 127       93.08    -63.44                                   
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 201  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 143   ND1                                                    
REMARK 620 2 CYS A 121   SG  106.9                                              
REMARK 620 3 CYS A 146   SG  106.9 112.1                                        
REMARK 620 4 CYS A 123   SG  112.2 107.7 111.1                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1  ZN A 202  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A 135   SG                                                     
REMARK 620 2 CYS A 138   SG  108.2                                              
REMARK 620 3 CYS A 163   SG  108.3 110.5                                        
REMARK 620 4 CYS A 160   SG  110.0 109.9 109.9                                  
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 201                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 202                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 18559   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: NESG-HR6512A   RELATED DB: TARGETTRACK                   
DBREF  2LV9 A  109   188  UNP    Q8IZD2   MLL5_HUMAN     109    188             
SEQADV 2LV9 MET A   91  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 HIS A   92  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 HIS A   93  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 HIS A   94  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 HIS A   95  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 HIS A   96  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 HIS A   97  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 SER A   98  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 SER A   99  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 GLY A  100  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 ARG A  101  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 GLU A  102  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 ASN A  103  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 LEU A  104  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 TYR A  105  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 PHE A  106  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 GLN A  107  UNP  Q8IZD2              EXPRESSION TAG                 
SEQADV 2LV9 GLY A  108  UNP  Q8IZD2              EXPRESSION TAG                 
SEQRES   1 A   98  MET HIS HIS HIS HIS HIS HIS SER SER GLY ARG GLU ASN          
SEQRES   2 A   98  LEU TYR PHE GLN GLY SER GLU ASP GLY SER TYR GLY THR          
SEQRES   3 A   98  ASP VAL THR ARG CYS ILE CYS GLY PHE THR HIS ASP ASP          
SEQRES   4 A   98  GLY TYR MET ILE CYS CYS ASP LYS CYS SER VAL TRP GLN          
SEQRES   5 A   98  HIS ILE ASP CYS MET GLY ILE ASP ARG GLN HIS ILE PRO          
SEQRES   6 A   98  ASP THR TYR LEU CYS GLU ARG CYS GLN PRO ARG ASN LEU          
SEQRES   7 A   98  ASP LYS GLU ARG ALA VAL LEU LEU GLN ARG ARG LYS ARG          
SEQRES   8 A   98  GLU ASN MET SER ASP GLY ASP                                  
HET     ZN  A 201       1                                                       
HET     ZN  A 202       1                                                       
HETNAM      ZN ZINC ION                                                         
FORMUL   2   ZN    2(ZN 2+)                                                     
HELIX    1   1 ASP A  169  MET A  184  1                                  16    
SHEET    1   A 2 MET A 132  CYS A 134  0                                        
SHEET    2   A 2 TRP A 141  HIS A 143 -1  O  GLN A 142   N  ILE A 133           
LINK         ND1 HIS A 143                ZN    ZN A 201     1555   1555  2.09  
LINK         SG  CYS A 121                ZN    ZN A 201     1555   1555  2.31  
LINK         SG  CYS A 135                ZN    ZN A 202     1555   1555  2.34  
LINK         SG  CYS A 138                ZN    ZN A 202     1555   1555  2.35  
LINK         SG  CYS A 146                ZN    ZN A 201     1555   1555  2.35  
LINK         SG  CYS A 123                ZN    ZN A 201     1555   1555  2.35  
LINK         SG  CYS A 163                ZN    ZN A 202     1555   1555  2.35  
LINK         SG  CYS A 160                ZN    ZN A 202     1555   1555  2.36  
SITE     1 AC1  5 CYS A 121  CYS A 123  HIS A 143  CYS A 146                    
SITE     2 AC1  5 GLN A 177                                                     
SITE     1 AC2  4 CYS A 135  CYS A 138  CYS A 160  CYS A 163                    
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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