Structure of PDB 5vsc Chain B Binding Site BS06

Receptor Information
>5vsc Chain B (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNID
RNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIF
ECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFIC
EYVGELISDAEADVREDDSYLFDLDGEVYCIDARYYGNISRFINHLCDPN
IIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTC
QCGSEKCKHSAEAIALEQSRLA
Ligand information
Ligand ID9HJ
InChIInChI=1S/C20H31N5O2/c1-6-9-25(3)20-22-16-13-18(27-5)17(26-4)12-15(16)19(23-20)21-14-7-10-24(2)11-8-14/h12-14H,6-11H2,1-5H3,(H,21,22,23)
InChIKeyRCWUUMJJJVFQSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC
CACTVS 3.385CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
ACDLabs 12.01c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(C)CC3)N(C)CCC
FormulaC20 H31 N5 O2
Name6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
ChEMBLCHEMBL4072211
DrugBank
ZINC
PDB chain5vsc Chain B Residue 1506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5vsc Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		D1074 A1077 D1078 D1083 L1086 D1088 Y1097 C1098 R1157 F1158 I1161
Binding residue
(residue number reindexed from 1)		D159 A162 D163 D168 L171 D173 Y179 C180 R239 F240 I243
Annotation score1
Binding affinityMOAD: Kd=510nM
BindingDB: Kd=510nM,IC50=295nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y1067 Y1154
Catalytic site (residue number reindexed from 1) Y152 Y236
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
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5vsc, PDBe:5vsc, PDBj:5vsc
PDBsum5vsc
PubMed28662962
UniProtQ96KQ7|EHMT2_HUMAN Histone-lysine N-methyltransferase EHMT2 (Gene Name=EHMT2)

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