Structure of PDB 7t7m Chain C Binding Site BS05

Receptor Information
>7t7m Chain C (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRN
ITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFEC
NHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEY
VGELISDSEADVREEDSYLFDLDKDGEVYCIDARFYGNVSRFINHHCEPN
LVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSC
RCGSPKCRHS
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 chain7t7m Chain C Residue 1305 [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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PDB7t7m Discovery of the First-in-Class G9a/GLP Covalent Inhibitors.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		D1162 A1165 D1166 D1171 S1172 L1174 D1176 C1186 Y1242 R1245 F1246
Binding residue
(residue number reindexed from 1)		D157 A160 D161 D166 S167 L169 D171 C180 Y236 R239 F240
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
GO:0046974 histone H3K9 methyltransferase activity
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7t7m, PDBe:7t7m, PDBj:7t7m
PDBsum7t7m
PubMed35763668
UniProtQ9H9B1|EHMT1_HUMAN Histone-lysine N-methyltransferase EHMT1 (Gene Name=EHMT1)

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