Structure of PDB 7t7l Chain C Binding Site BS06

Receptor Information
>7t7l Chain C (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRN
ITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFEC
NQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEY
VGELISDAEADVREDDSYLFDLDNGEVYCIDARYYGNISRFINHLCDPNI
IPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQ
CGSEKCKHSAEAIALE
Ligand information
Ligand IDG4R
InChIInChI=1S/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)
InChIKeyJBMUWBUCVSKHLE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2c(NC3CCN(CC3)C(C)C)nc(NC(=O)C=C)nc2cc1OCCCN4CCCC4
ACDLabs 12.01CC(C)N1CCC(Nc2nc(NC(=O)C=C)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1
OpenEye OEToolkits 2.0.7CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)NC(=O)C=C)OCCCN4CCCC4)OC
FormulaC27 H40 N6 O3
NameN-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide
ChEMBLCHEMBL5191615
DrugBank
ZINC
PDB chain7t7l Chain C Residue 1506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t7l Discovery of the First-in-Class G9a/GLP Covalent Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y1067 D1074 D1083 L1086 D1088 C1098 Y1154 R1157 F1158 I1161
Binding residue
(residue number reindexed from 1)		Y150 D157 D166 L169 D171 C179 Y235 R238 F239 I242
Annotation score1
Enzymatic activity
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:7t7l, PDBe:7t7l, PDBj:7t7l
PDBsum7t7l
PubMed35763668
UniProtQ96KQ7|EHMT2_HUMAN Histone-lysine N-methyltransferase EHMT2 (Gene Name=EHMT2)

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