Structure of PDB 5ttg Chain A Binding Site BS02

Receptor Information
>5ttg Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRN
ITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFEC
NHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEY
VGELISDSEADVREEDSYLFDLDNDGEVYCIDARFYGNVSRFINHHCEPN
LVPVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSC
RCGSPKCRHS
Ligand information
Ligand ID7KZ
InChIInChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)
InChIKeyZYNUWSFRZCRKSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCNc1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1
ACDLabs 12.01C(CCCC)CNc3nc(NC1CCN(C)CC1)c2cc(c(OC)cc2n3)OC
OpenEye OEToolkits 2.0.6CCCCCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC
FormulaC22 H35 N5 O2
NameN4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquinazoline-2,4-diamine;
N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
ChEMBLCHEMBL4086403
DrugBank
ZINCZINC000584905484
PDB chain5ttg Chain A Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ttg Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		A1165 D1166 D1171 L1174 D1176 R1245 F1246 K1250
Binding residue
(residue number reindexed from 1)		A160 D161 D166 L169 D171 R239 F240 K244
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.34,Kd=46nM
BindingDB: Kd=46nM,IC50=7.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y1155 Y1242
Catalytic site (residue number reindexed from 1) Y150 Y236
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
GO:0046974 histone H3K9 methyltransferase activity
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5ttg, PDBe:5ttg, PDBj:5ttg
PDBsum5ttg
PubMed28135087
UniProtQ9H9B1|EHMT1_HUMAN Histone-lysine N-methyltransferase EHMT1 (Gene Name=EHMT1)

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