Structure of PDB 5tuy Chain A Binding Site BS06

Receptor Information
>5tuy Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITH
LQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQA
CSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGE
LISDAEADVREDDSYLFDLDNKDGEVYCIDARYYGNISRFINHLCDPNII
PVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQC
GSEKCKHSAEAIALEQS
Ligand information
Ligand ID7L6
InChIInChI=1S/C20H29N5O3/c1-24-6-4-14(5-7-24)21-19-15-12-17(26-2)18(27-3)13-16(15)22-20(23-19)25-8-10-28-11-9-25/h12-14H,4-11H2,1-3H3,(H,21,22,23)
InChIKeyMEVMMQQJOXBSAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N4CCOCC4
OpenEye OEToolkits 2.0.6CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N4CCOCC4)OC)OC
ACDLabs 12.01c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(CC3)C)N4CCOCC4
FormulaC20 H29 N5 O3
Name6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine
ChEMBLCHEMBL571717
DrugBank
ZINCZINC000036382498
PDB chain5tuy Chain A Residue 1506 [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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PDB5tuy Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D1074 A1077 D1078 R1080 D1083 L1086 D1088 R1157 F1158
Binding residue
(residue number reindexed from 1)		D154 A157 D158 R160 D163 L166 D168 R237 F238
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.35,Kd=445nM
BindingDB: IC50=1.6nM,Kd=445nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y1067 Y1154
Catalytic site (residue number reindexed from 1) Y147 Y234
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:5tuy, PDBe:5tuy, PDBj:5tuy
PDBsum5tuy
PubMed28135087
UniProtQ96KQ7|EHMT2_HUMAN Histone-lysine N-methyltransferase EHMT2 (Gene Name=EHMT2)

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