Structure of PDB 3mo5 Chain C Binding Site BS06

Receptor Information
>3mo5 Chain C (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VERIVSRDIARGYERIPIPCVNAVDSEPCPSNYKYVSQNCVTSPMNIDRN
ITHLQYCVCIDDCSSSNCMCGQLSMRCWYDKDGRLLPEFNMAEPPLIFEC
NHACSCWRNCRNRVVQNGLRARLQLYRTRDMGWGVRSLQDIPPGTFVCEY
VGELISDSEADVREEDSYLFDLDGEVYCIDARFYGNVSRFINHHCEPNLV
PVRVFMAHQDLRFPRIAFFSTRLIEAGEQLGFDYGERFWDIKGKLFSCRC
GSPKCRHS
Ligand information
Ligand IDE72
InChIInChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
InChIKeyDCGOBPRQIYFVOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CCCCCN)OC)OCCCCCN
CACTVS 3.370COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
ACDLabs 12.01O(c3cc1c(nc(nc1NC2CCN(CCCCCN)CC2)NCCCN(C)C)cc3OCCCCCN)C
FormulaC29 H52 N8 O2
Name7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
ChEMBLCHEMBL1232453
DrugBank
ZINC
PDB chain3mo5 Chain C Residue 1236 [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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PDB3mo5 Adding a lysine mimic in the design of potent inhibitors of histone lysine methyltransferases.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		D1131 A1134 D1135 D1140 L1143 D1145 Y1211 R1214 F1215
Binding residue
(residue number reindexed from 1)		D157 A160 D161 D166 L169 D171 Y234 R237 F238
Annotation score1
Binding affinityMOAD: Kd=136nM
BindingDB: IC50=100nM,Kd=136nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y1124 Y1211
Catalytic site (residue number reindexed from 1) Y150 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
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:3mo5, PDBe:3mo5, PDBj:3mo5
PDBsum3mo5
PubMed20434463
UniProtQ9H9B1|EHMT1_HUMAN Histone-lysine N-methyltransferase EHMT1 (Gene Name=EHMT1)

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