Structure of PDB 7t7l Chain A Binding Site BS06

Receptor Information
>7t7l Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITH
LQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQA
CSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGE
LISDAEADVREDDSYLFDLDNGEVYCIDARYYGNISRFINHLCDPNIIPV
RVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGS
EKCKHSAEAIALEQSR
Ligand information
Ligand IDG5U
InChIInChI=1S/C27H42N6O3/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/h17-20H,5-16H2,1-4H3,(H2,28,29,30,31,34)
InChIKeyGCPRIPZOIVSIDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)N1CCC(Nc2nc(NC(=O)CC)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C(C)C)OC)OCCCN4CCCC4
CACTVS 3.385CCC(=O)Nc1nc(NC2CCN(CC2)C(C)C)c3cc(OC)c(OCCCN4CCCC4)cc3n1
FormulaC27 H42 N6 O3
NameN-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain7t7l 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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PDB7t7l Discovery of the First-in-Class G9a/GLP Covalent Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y1067 D1074 A1077 D1078 R1080 D1083 L1086 F1087 D1088 C1098 R1157 F1158 K1162
Binding residue
(residue number reindexed from 1)		Y147 D154 A157 D158 R160 D163 L166 F167 D168 C176 R235 F236 K240
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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