Structure of PDB 7xua Chain B Binding Site BS06

Receptor Information
>7xua Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDR
NITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFE
CNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICE
YVGELISDAEADVREDDSYLFDLDNGEVYCIDARYYGNISRFINHLCDPN
IIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTC
QCGSEKCKHSAEAIALEQSRLARL
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 B Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7xua Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
Resolution1.87 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)		D167 L170 F171 D172 R205 F234 Y236 R239 F240 I243
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)

[Back to BioLiP]