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Database: PDB
Entry: 2W5Z
LinkDB: 2W5Z
Original site: 2W5Z 
HEADER    TRANSFERASE                             15-DEC-08   2W5Z              
TITLE     TERNARY COMPLEX OF THE MIXED LINEAGE LEUKAEMIA (MLL1) SET             
TITLE    2 DOMAIN WITH THE COFACTOR PRODUCT S-ADENOSYLHOMOCYSTEINE              
TITLE    3 AND HISTONE PEPTIDE.                                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HISTONE-LYSINE N-METHYLTRANSFERASE HRX;                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: METHYLTRANSFERASE DOMAIN, RESIDUES 3785-3969;              
COMPND   5 SYNONYM: ZINC FINGER PROTEIN HRX, ALL-1, TRITHORAX-LIKE              
COMPND   6  PROTEIN, LYSINE N-METHYLTRANSFERASE 2A, CXXC-TYPE ZINC              
COMPND   7  FINGER PROTEIN 7, MLL-1;                                            
COMPND   8 EC: 2.1.1.43;                                                        
COMPND   9 ENGINEERED: YES;                                                     
COMPND  10 MOL_ID: 2;                                                           
COMPND  11 MOLECULE: HISTONE PEPTIDE;                                           
COMPND  12 CHAIN: C;                                                            
COMPND  13 EC: 2.1.1.43;                                                        
COMPND  14 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VARIANT: ROSETTA 2;                                
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PTHREE-E;                                 
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_COMMON: HUMAN;                                              
SOURCE  13 ORGANISM_TAXID: 9606;                                                
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  16 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  17 EXPRESSION_SYSTEM_VARIANT: ROSETTA 2;                                
SOURCE  18 EXPRESSION_SYSTEM_PLASMID: PTHREE-E                                  
KEYWDS    TRANSCRIPTION REGULATION, CHROMOSOMAL REARRANGEMENT,                  
KEYWDS   2 PROTEIN LYSINE METHYLTRANSFERASE, PROTO-ONCOGENE,                    
KEYWDS   3 PHOSPHOPROTEIN, UBL CONJUGATION, S-ADENOSYL-L-METHIONINE,            
KEYWDS   4 MIXED LINEAGE LEUKAEMIA, POLYMORPHISM, TRANSCRIPTION,                
KEYWDS   5 METAL-BINDING, ZINC-FINGER, DNA-BINDING, BROMODOMAIN,                
KEYWDS   6 TRANSFERASE, METHYLTRANSFERASE, CHROMATIN REGULATOR,                 
KEYWDS   7 ALTERNATIVE SPLICING, HISTONE MODIFICATION, MLL1, ZINC,              
KEYWDS   8 KMT2A, NUCLEUS, APOPTOSIS, SET DOMAIN                                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.M.SOUTHALL,P.S.WONG,Z.ODHO,S.M.ROE,J.R.WILSON                       
REVDAT   1   10-FEB-09 2W5Z    0                                                
JRNL        AUTH   S.M.SOUTHALL,P.S.WONG,Z.ODHO,S.M.ROE,J.R.WILSON              
JRNL        TITL   STRUCTURAL BASIS FOR THE REQUIREMENT OF ADDITIONAL           
JRNL        TITL 2 FACTORS FOR MLL1 SET DOMAIN ACTIVITY AND                     
JRNL        TITL 3 RECOGNITION OF EPIGENETIC MARKS.                             
JRNL        REF    MOL.CELL                      V.  33   181 2009              
JRNL        REFN                   ISSN 1097-2765                               
JRNL        PMID   19187761                                                     
JRNL        DOI    10.1016/J.MOLCEL.2008.12.029                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.52                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.260                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 20973                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.197                           
REMARK   3   R VALUE            (WORKING SET) : 0.194                           
REMARK   3   FREE R VALUE                     : 0.247                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.200                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1080                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 41.5303 -  4.3989    0.99     2481   145  0.1762 0.2126        
REMARK   3     2  4.3989 -  3.4921    1.00     2549   122  0.1495 0.1564        
REMARK   3     3  3.4921 -  3.0508    0.99     2512   142  0.1781 0.2658        
REMARK   3     4  3.0508 -  2.7719    1.00     2503   149  0.1886 0.2561        
REMARK   3     5  2.7719 -  2.5733    0.99     2480   135  0.2056 0.2649        
REMARK   3     6  2.5733 -  2.4216    0.99     2539   136  0.2280 0.3468        
REMARK   3     7  2.4216 -  2.3003    1.00     2549   124  0.2409 0.3162        
REMARK   3     8  2.3003 -  2.2002    0.91     2280   127  0.2209 0.2970        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.34                                          
REMARK   3   B_SOL              : 49.80                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.310            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.580           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 23.32                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 43.13                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -18.66540                                            
REMARK   3    B22 (A**2) : -13.61740                                            
REMARK   3    B33 (A**2) : 5.62240                                              
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.005           1595                                  
REMARK   3   ANGLE     :  0.911           2151                                  
REMARK   3   CHIRALITY :  0.073            219                                  
REMARK   3   PLANARITY :  0.003            281                                  
REMARK   3   DIHEDRAL  : 17.110            631                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: DISORDERED REGIONS WERE NOT INCLUDED      
REMARK   3  IN THE MODEL                                                        
REMARK   4                                                                      
REMARK   4 2W5Z COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 15-DEC-08.                  
REMARK 100 THE PDBE ID CODE IS EBI-38294.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 14-MAY-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 287                                
REMARK 200  PH                             : 6.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I03                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9200                             
REMARK 200  MONOCHROMATOR                  : GRAPHIC CRYSTAL                    
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20973                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.20                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 41.50                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY                : 3.7                                
REMARK 200  R MERGE                    (I) : 0.11                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.10                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.30                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.2                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.37                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.10                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 48                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.38                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M SODIUM CACODYLATE PH6.8,           
REMARK 280  2 % PEG 5000, 30 % 2-METHYL-2, 4-PENTANDIOL                         
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
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 -1.000000  0.000000  0.000000       24.47500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       39.20500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       28.27500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       39.20500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       24.47500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       28.27500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
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 GENERATING THE BIOMOLECULE                                           
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 TOTAL BURIED SURFACE AREA: 1680 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 14110 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -7.1 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C                                  
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     GLY A  3778                                                      
REMARK 465     PRO A  3779                                                      
REMARK 465     LEU A  3780                                                      
REMARK 465     GLY A  3781                                                      
REMARK 465     SER A  3782                                                      
REMARK 465     HIS A  3783                                                      
REMARK 465     MET A  3784                                                      
REMARK 465     HIS A  3785                                                      
REMARK 465     ARG A  3786                                                      
REMARK 465     GLN A  3787                                                      
REMARK 465     PRO A  3788                                                      
REMARK 465     PRO A  3789                                                      
REMARK 465     ALA C     1                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A3796    CG   CD   OE1  OE2                                  
REMARK 470     GLU A3797    CG   CD   OE1  OE2                                  
REMARK 470     ARG A3835    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG A3864    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A3870    CG   CD   CE   NZ                                   
REMARK 470     LYS A3954    CG   CD   CE   NZ                                   
REMARK 470     LYS A3962    CG   CD   CE   NZ                                   
REMARK 470     LYS A3963    CG   CD   CE   NZ                                   
REMARK 470     LYS A3966    CG   CD   CE   NZ                                   
REMARK 470     ARG C   2    CG   CD   NE   CZ   NH1  NH2                        
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 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 A3900     -156.16   -138.32                                   
REMARK 500    ILE A3948       99.18    -62.61                                   
REMARK 500    ALA A3951      -95.33    178.17                                   
REMARK 500    SER A3952      167.91     55.26                                   
REMARK 500    ASN A3953      -13.17     66.40                                   
REMARK 500    LYS A3966      -34.88     71.05                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600 5'-DEOXY-S-ADENOSYL-L-HOMOCYSTEINE (SAH): ADOHCY                     
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                              ZN A4970  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A3957   SG                                                     
REMARK 620 2 CYS A3909   SG  109.9                                              
REMARK 620 3 CYS A3959   SG  108.4 109.0                                        
REMARK 620 N                    1     2                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  ZN A4970                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SAH A4971                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A4972                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A4973                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2AGH   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL BASIS FOR COOPERATIVE TRANSCRIPTION                      
REMARK 900  FACTORBINDING TO THE CBP COACTIVATOR                                
REMARK 900 RELATED ID: 2J2S   RELATED DB: PDB                                   
REMARK 900  SOLUTION STRUCTURE OF THE NONMETHYL-CPG-                            
REMARK 900  BINDING CXXC DOMAIN OF THE LEUKAEMIA-                               
REMARK 900  ASSOCIATED MLL HISTONE METHYLTRANSFERASE                            
REMARK 900 RELATED ID: 2W5Y   RELATED DB: PDB                                   
REMARK 900  BINARY COMPLEX OF THE MIXED LINEAGE                                 
REMARK 900  LEUKAEMIA (MLL1) SET DOMAIN WITH THE                                
REMARK 900  COFACTOR PRODUCT S-ADENOSYLHOMOCYSTEINE.                            
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 CONSTRUCT USED FOR CRYSTALLISATION CONTAINS RESIDUES 3785            
REMARK 999 TO 3969                                                              
REMARK 999 REISDUES 1 TO 8 C-TERMINAL TYR ADDED AT POSITION 9                   
DBREF  2W5Z A 3778  3784  PDB    2W5Z     2W5Z          3778   3784             
DBREF  2W5Z A 3785  3969  UNP    Q03164   HRX_HUMAN     3785   3969             
DBREF  2W5Z C    1     9  PDB    2W5Z     2W5Z             1      9             
SEQRES   1 A  192  GLY PRO LEU GLY SER HIS MET HIS ARG GLN PRO PRO GLU          
SEQRES   2 A  192  TYR ASN PRO ASN ASP GLU GLU GLU GLU GLU VAL GLN LEU          
SEQRES   3 A  192  LYS SER ALA ARG ARG ALA THR SER MET ASP LEU PRO MET          
SEQRES   4 A  192  PRO MET ARG PHE ARG HIS LEU LYS LYS THR SER LYS GLU          
SEQRES   5 A  192  ALA VAL GLY VAL TYR ARG SER PRO ILE HIS GLY ARG GLY          
SEQRES   6 A  192  LEU PHE CYS LYS ARG ASN ILE ASP ALA GLY GLU MET VAL          
SEQRES   7 A  192  ILE GLU TYR ALA GLY ASN VAL ILE ARG SER ILE GLN THR          
SEQRES   8 A  192  ASP LYS ARG GLU LYS TYR TYR ASP SER LYS GLY ILE GLY          
SEQRES   9 A  192  CYS TYR MET PHE ARG ILE ASP ASP SER GLU VAL VAL ASP          
SEQRES  10 A  192  ALA THR MET HIS GLY ASN ALA ALA ARG PHE ILE ASN HIS          
SEQRES  11 A  192  SER CYS GLU PRO ASN CYS TYR SER ARG VAL ILE ASN ILE          
SEQRES  12 A  192  ASP GLY GLN LYS HIS ILE VAL ILE PHE ALA MET ARG LYS          
SEQRES  13 A  192  ILE TYR ARG GLY GLU GLU LEU THR TYR ASP TYR LYS PHE          
SEQRES  14 A  192  PRO ILE GLU ASP ALA SER ASN LYS LEU PRO CYS ASN CYS          
SEQRES  15 A  192  GLY ALA LYS LYS CYS ARG LYS PHE LEU ASN                      
SEQRES   1 C    9  ALA ARG THR MLY GLN THR ALA ARG TYR                          
MODRES 2W5Z MLY C    4  LYS  DIMETHYL-LYSINE                                    
HET     ZN  A4970       1                                                       
HET    SAH  A4971      26                                                       
HET    MLY  C   4      22                                                       
HET    GOL  A4972       6                                                       
HET    GOL  A4973       6                                                       
HETNAM     SAH S-ADENOSYL-L-HOMOCYSTEINE                                        
HETNAM     MLY N-DIMETHYL-LYSINE                                                
HETNAM     GOL GLYCEROL                                                         
HETNAM      ZN ZINC ION                                                         
FORMUL   3  SAH    C14 H20 N6 O5 S                                              
FORMUL   4  GOL    2(C3 H8 O3)                                                  
FORMUL   5  MLY    C8 H18 N2 O2                                                 
FORMUL   6   ZN    ZN 2+                                                        
FORMUL   7  HOH   *64(H2 O1)                                                    
HELIX    1   1 ARG A 3808  MET A 3812  5                                   5    
HELIX    2   2 PRO A 3815  ARG A 3821  1                                   7    
HELIX    3   3 HIS A 3822  ALA A 3830  1                                   9    
HELIX    4   4 GLN A 3867  LYS A 3878  1                                  12    
HELIX    5   5 ASN A 3900  ILE A 3905  5                                   6    
SHEET    1  AA 4 VAL A3831  ARG A3835  0                                        
SHEET    2  AA 4 ARG A3841  CYS A3845 -1  O  GLY A3842   N  TYR A3834           
SHEET    3  AA 4 GLU A3939  TYR A3942 -1  N  LEU A3940   O  LEU A3843           
SHEET    4  AA 4 ASN A3906  HIS A3907  1  O  ASN A3906   N  TYR A3942           
SHEET    1  AB 3 MET A3854  GLU A3857  0                                        
SHEET    2  AB 3 GLN A3923  ALA A3930 -1  O  ILE A3928   N  VAL A3855           
SHEET    3  AB 3 CYS A3913  ILE A3920 -1  O  TYR A3914   N  PHE A3929           
SHEET    1  AC 3 ASN A3861  ARG A3864  0                                        
SHEET    2  AC 3 GLU A3891  ASP A3894 -1  O  VAL A3892   N  ILE A3863           
SHEET    3  AC 3 MET A3884  ARG A3886 -1  O  PHE A3885   N  VAL A3893           
LINK        ZN    ZN A4970                 SG  CYS A3957     1555   1555  2.32  
LINK        ZN    ZN A4970                 SG  CYS A3959     1555   1555  2.30  
LINK        ZN    ZN A4970                 SG  CYS A3909     1555   1555  2.47  
LINK         C   THR C   3                 N  AMLY C   4     1555   1555  1.33  
LINK         C   THR C   3                 N  BMLY C   4     1555   1555  1.33  
LINK         C  BMLY C   4                 N  BGLN C   5     1555   1555  1.33  
LINK         C  AMLY C   4                 N  AGLN C   5     1555   1555  1.33  
CISPEP   1 ALA A 3951    SER A 3952          0        -0.71                     
SITE     1 AC1  4 CYS A3909  CYS A3957  CYS A3959  CYS A3964                    
SITE     1 AC2 13 ILE A3838  HIS A3839  ARG A3841  TYR A3883                    
SITE     2 AC2 13 ARG A3903  PHE A3904  ASN A3906  HIS A3907                    
SITE     3 AC2 13 TYR A3944  PRO A3956  CYS A3957  ASN A3958                    
SITE     4 AC2 13 MLY C   4                                                     
SITE     1 AC3  4 ASN A3919  LYS A3924  ARG A3932  LYS A3933                    
SITE     1 AC4  2 ARG A3916  ARG A3936                                          
CRYST1   48.950   56.550   78.410  90.00  90.00  90.00 P 21 21 21    4          
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      0.020429  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.017683  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012753        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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