Structure of PDB 5vse Chain A Binding Site BS06

Receptor Information
>5vse Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNI
THLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECN
QACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYV
GELISDAEADVREDDSYLFDLDNEVYCIDARYYGNISRFINHLCDPNIIP
VRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCG
SEKCKHSAEAIALEQSRLA
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 A 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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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 C1098 R1157 F1158 I1161
Binding residue
(residue number reindexed from 1)		D156 A159 D160 R162 D165 L168 D170 C177 R236 F237 I240
Annotation score1
Binding affinityMOAD: Kd=1070nM
PDBbind-CN: -logKd/Ki=5.97,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) Y149 Y233
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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