Structure of PDB 5tuz Chain B Binding Site BS06

Receptor Information
>5tuz Chain B (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRN
ITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFEC
NHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEY
VGELISDSEADVREEDSYLFDLDEVYCIDARFYGNVSRFINHHCEPNLVP
VRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRCG
SPKCRHS
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 chain5tuz Chain B Residue 3006 [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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PDB5tuz Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D1162 A1165 D1166 D1171 L1174 D1176 R1245 F1246 I1249 K1250
Binding residue
(residue number reindexed from 1)		D157 A160 D161 D166 L169 D171 R236 F237 I240 K241
Annotation score1
Binding affinityMOAD: Kd=40nM
BindingDB: IC50=13nM,Kd=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y1155 Y1242
Catalytic site (residue number reindexed from 1) Y150 Y233
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:5tuz, PDBe:5tuz, PDBj:5tuz
PDBsum5tuz
PubMed28135087
UniProtQ9H9B1|EHMT1_HUMAN Histone-lysine N-methyltransferase EHMT1 (Gene Name=EHMT1)

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