Structure of PDB 7buc Chain A Binding Site BS06

Receptor Information
>7buc 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]
TEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRN
ITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFEC
NQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEY
VGELISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDP
NIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFT
CQCGSEKCKHSAEAIALEQSRLA
Ligand information
Ligand IDF80
InChIInChI=1S/C19H25N5O/c1-13-11-18(20-2)24-19(22-13)23-15-6-7-17(25-3)16(12-15)14-5-4-9-21-10-8-14/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24)
InChIKeyJOHUZOVWSNNWQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1cc(C)nc(Nc2ccc(OC)c(c2)C3=CCNCCC3)n1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)Nc2ccc(c(c2)C3=CCNCCC3)OC)NC
FormulaC19 H25 N5 O
NameN2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine
ChEMBLCHEMBL4741874
DrugBank
ZINC
PDB chain7buc Chain A Residue 1506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7buc Discovery of novel histone lysine methyltransferase G9a/GLP (EHMT2/1) inhibitors: Design, synthesis, and structure-activity relationships of 2,4-diamino-6-methylpyrimidines.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A1077 D1078 D1083 S1084 L1086 D1088 C1098 Y1154 R1157 F1158
Binding residue
(residue number reindexed from 1)		A160 D161 D166 S167 L169 D171 C181 Y237 R240 F241
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y1067 Y1154
Catalytic site (residue number reindexed from 1) Y150 Y237
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:7buc, PDBe:7buc, PDBj:7buc
PDBsum7buc
PubMed32781218
UniProtQ96KQ7|EHMT2_HUMAN Histone-lysine N-methyltransferase EHMT2 (Gene Name=EHMT2)

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