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Database: PDB
Entry: 3SR4
LinkDB: 3SR4
Original site: 3SR4 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       06-JUL-11   3SR4              
TITLE     CRYSTAL STRUCTURE OF HUMAN DOT1L IN COMPLEX WITH A SELECTIVE INHIBITOR
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HISTONE-LYSINE N-METHYLTRANSFERASE, H3 LYSINE-79 SPECIFIC; 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: CATALYTIC DOMAIN OF HDOT1L (UNP RESIDUES 1-351);           
COMPND   5 SYNONYM: DOT1-LIKE PROTEIN, HISTONE H3-K79 METHYLTRANSFERASE, H3-K79-
COMPND   6 HMTASE, LYSINE N-METHYLTRANSFERASE 4;                                
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: DOT1L, KIAA1814, KMT4;                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) RIL;                            
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PGEX-KG                                   
KEYWDS    HDOT1, HISTONE LYSINE METHYLTRANSFERASE, TRANSFERASE-TRANSFERASE      
KEYWDS   2 INHIBITOR COMPLEX                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.DIAO,P.CHEN,Y.YAO,B.V.V.PRASAD,Y.SONG                               
REVDAT   2   16-NOV-11 3SR4    1       JRNL                                     
REVDAT   1   05-OCT-11 3SR4    0                                                
JRNL        AUTH   Y.YAO,P.CHEN,J.DIAO,G.CHENG,L.DENG,J.L.ANGLIN,B.V.PRASAD,    
JRNL        AUTH 2 Y.SONG                                                       
JRNL        TITL   SELECTIVE INHIBITORS OF HISTONE METHYLTRANSFERASE DOT1L:     
JRNL        TITL 2 DESIGN, SYNTHESIS, AND CRYSTALLOGRAPHIC STUDIES.             
JRNL        REF    J.AM.CHEM.SOC.                V. 133 16746 2011              
JRNL        REFN                   ISSN 0002-7863                               
JRNL        PMID   21936531                                                     
JRNL        DOI    10.1021/JA206312B                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.3                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.55                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1042822.880                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 96.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 23019                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.234                           
REMARK   3   FREE R VALUE                     : 0.274                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1154                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.008                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.50                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.54                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 95.70                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1101                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3440                       
REMARK   3   BIN FREE R VALUE                    : 0.3920                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.30                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 50                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.055                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2671                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 42                                      
REMARK   3   SOLVENT ATOMS            : 91                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 63.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 64.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -8.77000                                             
REMARK   3    B22 (A**2) : -8.77000                                             
REMARK   3    B33 (A**2) : 17.54000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.33                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.30                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.39                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.33                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.007                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.30                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 21.90                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.81                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.620 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.820 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.260 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.500 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.37                                                 
REMARK   3   BSOL        : 60.78                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NONE                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.PARAM                              
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : CARBOHYDRATE.PARAM                             
REMARK   3  PARAMETER FILE  6  : TT8_PAR.TXT                                    
REMARK   3  PARAMETER FILE  7  : ACT_PAR.TXT                                    
REMARK   3  PARAMETER FILE  8  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP                                    
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : CARBOHYDRATE.TOP                               
REMARK   3  TOPOLOGY FILE  6   : TT8_TOP.TXT                                    
REMARK   3  TOPOLOGY FILE  7   : ACT_TOP.TXT                                    
REMARK   3  TOPOLOGY FILE  8   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED                   
REMARK   4                                                                      
REMARK   4 3SR4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-JUL-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB066548.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 07-JUN-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 5.3                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU FR-E+ SUPERBRIGHT           
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54178                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS HTC                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 23040                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.9                               
REMARK 200  DATA REDUNDANCY                : 12.900                             
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.14000                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.54                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 13.00                              
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.86300                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1NW3                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 70.75                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.21                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN SOLUTION: 20 MM TRIS, PH 8.0,    
REMARK 280  200 MM NACL, 1 MM EDTA, 10% GLYCEROL, 3 MM INHIBITOR, 3 MM TCEP.    
REMARK 280  RESERVOIR SOLUTION: 0.1 M HAC, PH 5.3, 1.25-1.7 M (NH4)2SO4. ,      
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/6                                            
REMARK 290       6555   X-Y,X,Z+5/6                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       33.92600            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       16.96300            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       25.44450            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        8.48150            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       42.40750            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     GLY A     2                                                      
REMARK 465     GLU A     3                                                      
REMARK 465     LYS A     4                                                      
REMARK 465     LYS A   333                                                      
REMARK 465     LEU A   334                                                      
REMARK 465     ARG A   335                                                      
REMARK 465     GLU A   336                                                      
REMARK 465     GLU A   337                                                      
REMARK 465     GLN A   338                                                      
REMARK 465     GLU A   339                                                      
REMARK 465     ALA A   340                                                      
REMARK 465     ALA A   341                                                      
REMARK 465     ARG A   342                                                      
REMARK 465     ARG A   343                                                      
REMARK 465     ARG A   344                                                      
REMARK 465     GLN A   345                                                      
REMARK 465     GLN A   346                                                      
REMARK 465     ARG A   347                                                      
REMARK 465     GLU A   348                                                      
REMARK 465     SER A   349                                                      
REMARK 465     LYS A   350                                                      
REMARK 465     SER A   351                                                      
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    ASN A  57      103.90    -42.43                                   
REMARK 500    VAL A  59       71.73   -117.15                                   
REMARK 500    ILE A  61       -2.86     56.72                                   
REMARK 500    ASP A  62       50.06    -62.62                                   
REMARK 500    ASN A 127       45.00    -80.46                                   
REMARK 500    SER A 302       94.02   -168.25                                   
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 TT8 A 417                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 500                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 600                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 700                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1NW3   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3QOW   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3QOX   RELATED DB: PDB                                   
DBREF  3SR4 A    1   351  UNP    Q8TEK3   DOT1L_HUMAN      1    351             
SEQRES   1 A  351  MET GLY GLU LYS LEU GLU LEU ARG LEU LYS SER PRO VAL          
SEQRES   2 A  351  GLY ALA GLU PRO ALA VAL TYR PRO TRP PRO LEU PRO VAL          
SEQRES   3 A  351  TYR ASP LYS HIS HIS ASP ALA ALA HIS GLU ILE ILE GLU          
SEQRES   4 A  351  THR ILE ARG TRP VAL CYS GLU GLU ILE PRO ASP LEU LYS          
SEQRES   5 A  351  LEU ALA MET GLU ASN TYR VAL LEU ILE ASP TYR ASP THR          
SEQRES   6 A  351  LYS SER PHE GLU SER MET GLN ARG LEU CYS ASP LYS TYR          
SEQRES   7 A  351  ASN ARG ALA ILE ASP SER ILE HIS GLN LEU TRP LYS GLY          
SEQRES   8 A  351  THR THR GLN PRO MET LYS LEU ASN THR ARG PRO SER THR          
SEQRES   9 A  351  GLY LEU LEU ARG HIS ILE LEU GLN GLN VAL TYR ASN HIS          
SEQRES  10 A  351  SER VAL THR ASP PRO GLU LYS LEU ASN ASN TYR GLU PRO          
SEQRES  11 A  351  PHE SER PRO GLU VAL TYR GLY GLU THR SER PHE ASP LEU          
SEQRES  12 A  351  VAL ALA GLN MET ILE ASP GLU ILE LYS MET THR ASP ASP          
SEQRES  13 A  351  ASP LEU PHE VAL ASP LEU GLY SER GLY VAL GLY GLN VAL          
SEQRES  14 A  351  VAL LEU GLN VAL ALA ALA ALA THR ASN CYS LYS HIS HIS          
SEQRES  15 A  351  TYR GLY VAL GLU LYS ALA ASP ILE PRO ALA LYS TYR ALA          
SEQRES  16 A  351  GLU THR MET ASP ARG GLU PHE ARG LYS TRP MET LYS TRP          
SEQRES  17 A  351  TYR GLY LYS LYS HIS ALA GLU TYR THR LEU GLU ARG GLY          
SEQRES  18 A  351  ASP PHE LEU SER GLU GLU TRP ARG GLU ARG ILE ALA ASN          
SEQRES  19 A  351  THR SER VAL ILE PHE VAL ASN ASN PHE ALA PHE GLY PRO          
SEQRES  20 A  351  GLU VAL ASP HIS GLN LEU LYS GLU ARG PHE ALA ASN MET          
SEQRES  21 A  351  LYS GLU GLY GLY ARG ILE VAL SER SER LYS PRO PHE ALA          
SEQRES  22 A  351  PRO LEU ASN PHE ARG ILE ASN SER ARG ASN LEU SER ASP          
SEQRES  23 A  351  ILE GLY THR ILE MET ARG VAL VAL GLU LEU SER PRO LEU          
SEQRES  24 A  351  LYS GLY SER VAL SER TRP THR GLY LYS PRO VAL SER TYR          
SEQRES  25 A  351  TYR LEU HIS THR ILE ASP ARG THR ILE LEU GLU ASN TYR          
SEQRES  26 A  351  PHE SER SER LEU LYS ASN PRO LYS LEU ARG GLU GLU GLN          
SEQRES  27 A  351  GLU ALA ALA ARG ARG ARG GLN GLN ARG GLU SER LYS SER          
HET    TT8  A 417      27                                                       
HET    GOL  A 500       6                                                       
HET    ACT  A 600       4                                                       
HET    SO4  A 700       5                                                       
HETNAM     TT8 (2S)-2-AZANYL-4-[[(2S,3S,4R,5R)-5-[6-(METHYLAMINO)               
HETNAM   2 TT8  PURIN-9-YL]-3,4-BIS(OXIDANYL)OXOLAN-2-                          
HETNAM   3 TT8  YL]METHYLSULFANYL]BUTANOIC ACID                                 
HETNAM     GOL GLYCEROL                                                         
HETNAM     ACT ACETATE ION                                                      
HETNAM     SO4 SULFATE ION                                                      
HETSYN     TT8 S-(N6-METHYLADENOSYL)-L-HOMOCYSTEINE                             
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  TT8    C15 H22 N6 O5 S                                              
FORMUL   3  GOL    C3 H8 O3                                                     
FORMUL   4  ACT    C2 H3 O2 1-                                                  
FORMUL   5  SO4    O4 S 2-                                                      
FORMUL   6  HOH   *91(H2 O)                                                     
HELIX    1   1 ALA A   33  ILE A   48  1                                  16    
HELIX    2   2 ILE A   48  ASN A   57  1                                  10    
HELIX    3   3 SER A   67  TRP A   89  1                                  23    
HELIX    4   4 SER A  103  VAL A  119  1                                  17    
HELIX    5   5 ASP A  121  ASN A  127  5                                   7    
HELIX    6   6 SER A  140  ILE A  151  1                                  12    
HELIX    7   7 GLY A  167  THR A  177  1                                  11    
HELIX    8   8 ALA A  188  GLY A  210  1                                  23    
HELIX    9   9 SER A  225  ASN A  234  1                                  10    
HELIX   10  10 GLY A  246  ALA A  258  1                                  13    
HELIX   11  11 ASP A  286  THR A  289  5                                   4    
HELIX   12  12 ARG A  319  ASN A  331  1                                  13    
SHEET    1   A 2 GLU A   6  LEU A   9  0                                        
SHEET    2   A 2 ALA A  18  PRO A  21 -1  O  TYR A  20   N  LEU A   7           
SHEET    1   B 2 VAL A  26  ASP A  28  0                                        
SHEET    2   B 2 HIS A  31  ASP A  32 -1  O  HIS A  31   N  TYR A  27           
SHEET    1   C 7 TYR A 216  ARG A 220  0                                        
SHEET    2   C 7 HIS A 181  GLU A 186  1  N  GLY A 184   O  GLU A 219           
SHEET    3   C 7 LEU A 158  LEU A 162  1  N  PHE A 159   O  TYR A 183           
SHEET    4   C 7 VAL A 237  VAL A 240  1  O  PHE A 239   N  VAL A 160           
SHEET    5   C 7 ARG A 265  SER A 268  1  O  ARG A 265   N  ILE A 238           
SHEET    6   C 7 TYR A 313  ILE A 317 -1  O  HIS A 315   N  ILE A 266           
SHEET    7   C 7 MET A 291  GLU A 295 -1  N  VAL A 294   O  LEU A 314           
CISPEP   1 TRP A   22    PRO A   23          0         0.07                     
CISPEP   2 ASN A  331    PRO A  332          0        -0.23                     
SITE     1 AC1 20 PRO A 133  TYR A 136  GLY A 137  GLU A 138                    
SITE     2 AC1 20 THR A 139  ASP A 161  GLY A 163  SER A 164                    
SITE     3 AC1 20 GLN A 168  VAL A 169  GLU A 186  LYS A 187                    
SITE     4 AC1 20 GLY A 221  ASP A 222  PHE A 223  PHE A 239                    
SITE     5 AC1 20 PHE A 245  HOH A 365  HOH A 391  HOH A 419                    
SITE     1 AC2  4 HIS A  31  ASP A  32  ASN A 116  HOH A 434                    
SITE     1 AC3  4 VAL A 160  TYR A 183  ARG A 231  THR A 235                    
SITE     1 AC4  4 ARG A 203  LYS A 207  HIS A 213  HOH A 381                    
CRYST1  152.753  152.753   50.889  90.00  90.00 120.00 P 65          6          
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      0.006547  0.003780  0.000000        0.00000                         
SCALE2      0.000000  0.007559  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.019651        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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