Structure of PDB 7xuc Chain A Binding Site BS06

Receptor Information
>7xuc Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNID
RNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKPPLIFEC
NQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEY
VGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDP
NIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFT
CQCGSEKCKHSAEAIALEQSRL
Ligand information
Ligand IDI6S
InChIInChI=1S/C24H31N3O3/c1-5-6-12-17(22(29)25-16-10-8-7-9-11-16)27-23(30)21-15(2)20-18(26-21)13-24(3,4)14-19(20)28/h7-11,17,26H,5-6,12-14H2,1-4H3,(H,25,29)(H,27,30)/t17-/m0/s1
InChIKeyLPSQWMJVEOJPJL-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.7CCCC[C@@H](C(=O)Nc1ccccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C
CACTVS 3.385CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.7CCCCC(C(=O)Nc1ccccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C
FormulaC24 H31 N3 O3
Name3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide
ChEMBLCHEMBL5282496
DrugBank
ZINC
PDB chain7xuc Chain A Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xuc Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		D1083 L1086 F1087 D1088 R1123 F1152 Y1154 R1157 F1158 I1161
Binding residue
(residue number reindexed from 1)		D166 L169 F170 D171 R206 F235 Y237 R240 F241 I244
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:7xuc, PDBe:7xuc, PDBj:7xuc
PDBsum7xuc
PubMed36882960
UniProtQ96KQ7|EHMT2_HUMAN Histone-lysine N-methyltransferase EHMT2 (Gene Name=EHMT2)

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