Structure of PDB 5vse Chain B Binding Site BS06

Receptor Information
>5vse Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNID
RNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIF
ECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFIC
EYVGELISDAEADVREDDSYLFDLDEVYCIDARYYGNISRFINHLCDPNI
IPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQ
CGSEKCKHSAEAIALEQSRLA
Ligand information
Ligand ID9HG
InChIInChI=1S/C22H33N5O2/c1-26-11-9-15(10-12-26)23-21-17-13-19(28-3)20(29-4)14-18(17)24-22(25-21)27(2)16-7-5-6-8-16/h13-16H,5-12H2,1-4H3,(H,23,24,25)
InChIKeyYBQHFHPOKHPBRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CCCC4)OC)OC
OpenEye OEToolkits 2.0.6CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCC4)OC)OC
CACTVS 3.385COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N(C)C4CCCC4
FormulaC22 H33 N5 O2
NameN~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
ChEMBLCHEMBL4094717
DrugBank
ZINC
PDB chain5vse Chain B Residue 1506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vse Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D1074 A1077 D1078 R1080 D1083 L1086 D1088 R1157 F1158
Binding residue
(residue number reindexed from 1)		D159 A162 D163 R165 D168 L171 D173 R238 F239
Annotation score1
Binding affinityMOAD: Kd=1070nM
BindingDB: IC50=259nM,Kd=1070nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y1067 Y1154
Catalytic site (residue number reindexed from 1) Y152 Y235
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:5vse, PDBe:5vse, PDBj:5vse
PDBsum5vse
PubMed28662962
UniProtQ96KQ7|EHMT2_HUMAN Histone-lysine N-methyltransferase EHMT2 (Gene Name=EHMT2)

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