Structure of PDB 7xua Chain A Binding Site BS06

Receptor Information
>7xua Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNID
RNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIF
ECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFIC
EYVGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLC
DPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKY
FTCQCGSEKCKHSAEAIALEQSR
Ligand information
Ligand IDI5X
InChIInChI=1S/C23H28N4O2S/c1-13-19-17(11-23(2,3)12-18(19)28)24-20(13)22(29)27-16(9-10-30-4)21-25-14-7-5-6-8-15(14)26-21/h5-8,16,24H,9-12H2,1-4H3,(H,25,26)(H,27,29)/t16-/m0/s1
InChIKeyMANBWNSTKHJLJI-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.7Cc1c2c([nH]c1C(=O)NC(CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C
OpenEye OEToolkits 2.0.7Cc1c2c([nH]c1C(=O)N[C@@H](CCSC)c3[nH]c4ccccc4n3)CC(CC2=O)(C)C
CACTVS 3.385CSCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
FormulaC23 H28 N4 O2 S
Name~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
ChEMBLCHEMBL5286306
DrugBank
ZINC
PDB chain7xua 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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PDB7xua Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		L1086 F1087 D1088 D1090 P1121 F1152 Y1154 F1158
Binding residue
(residue number reindexed from 1)		L171 F172 D173 D175 P206 F237 Y239 F243
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:7xua, PDBe:7xua, PDBj:7xua
PDBsum7xua
PubMed36882960
UniProtQ96KQ7|EHMT2_HUMAN Histone-lysine N-methyltransferase EHMT2 (Gene Name=EHMT2)

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