Structure of PDB 3mo0 Chain B Binding Site BS02

Receptor Information
>3mo0 Chain B (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRNITH
LQYCVCIDDCSSSNCMCGQLSMRCPPLIFECNHACSCWRNCRNRVVQNGL
RARLQLYRTRDMGWGVRSLQDIPPGTFVCEYVGELISDSEADVREEDSYL
FDLDNKDGEVYCIDARFYGNVSRFINHHCEPNLVPVRVFMAHQDLRFPRI
AFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCGSPKCRHS
Ligand information
Ligand IDE11
InChIInChI=1S/C27H38N6O2/c1-32(2)14-8-13-28-27-30-23-18-25(35-4)24(34-3)17-22(23)26(31-27)29-21-11-15-33(16-12-21)19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21H,8,11-16,19H2,1-4H3,(H2,28,29,30,31)
InChIKeyYYFDMPHIONBOKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OC
ACDLabs 12.01O(c4cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)NCCCN(C)C)cc4OC)C
CACTVS 3.370COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC
FormulaC27 H38 N6 O2
NameN~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine
ChEMBLCHEMBL1232432
DrugBank
ZINCZINC000058631426
PDB chain3mo0 Chain B Residue 2003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mo0 Adding a lysine mimic in the design of potent inhibitors of histone lysine methyltransferases.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		A1134 D1135 R1137 D1140 L1143 D1145 F1215
Binding residue
(residue number reindexed from 1)		A141 D142 R144 D147 L150 D152 F222
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y1124 Y1211
Catalytic site (residue number reindexed from 1) Y131 Y218
Enzyme Commision number 2.1.1.-
2.1.1.367: [histone H3]-lysine(9) N-methyltransferase.
Gene Ontology
Molecular Function
GO:0002039 p53 binding
GO:0008270 zinc ion binding
GO:0016279 protein-lysine N-methyltransferase activity
GO:0042054 histone methyltransferase activity
GO:0046974 histone H3K9 methyltransferase activity
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3mo0, PDBe:3mo0, PDBj:3mo0
PDBsum3mo0
PubMed20434463
UniProtQ9H9B1|EHMT1_HUMAN Histone-lysine N-methyltransferase EHMT1 (Gene Name=EHMT1)

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