Structure of PDB 5ls6 Chain A Binding Site BS07

Receptor Information
>5ls6 Chain A (length=570) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGPVCWRKRVKSEYMRLRQLKRFRRADEVKSMFSSNRQKILERTEILNQE
WKQRRIQPVHILTSVSSLRGTRECSVTSDLDFPTQVIPLKTLNAVASVPI
MYSWSPLQQNFMVEDETVLHNIPYMGDEVLDQDGTFIEELIKNYDGKVHG
DRECGFINDEIFVELVNALGQYNESRPPRSDKIFEAISSMFPDKGTAEEL
KEKYKELTQPPECTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLH
PFHATPNTYKRKNTETALDNKPCGPQCYQHLEGAKEFAAALTAERIKTPN
IEPPENVEWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKE
SSIIAPAHVYNYQPCDHPRQPCDSSCPCVIAQNFCEKFCQCSSECQNRFP
GCRCKAQCNTKQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQR
GSKKHLLLAPSDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVY
DKYMCSFLFNLNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRI
GIFAKRAIQTGEELFFDYRY
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain5ls6 Chain A Residue 806 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ls6 Identification of (R)-N-((4-Methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)ethyl)-1H-indole-3-carboxamide (CPI-1205), a Potent and Selective Inhibitor of Histone Methyltransferase EZH2, Suitable for Phase I Clinical Trials for B-Cell Lymphomas.
Resolution3.47 Å
Binding residue
(original residue number in PDB)		C588 C601
Binding residue
(residue number reindexed from 1)		C430 C443
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.356: [histone H3]-lysine(27) N-trimethyltransferase.
Gene Ontology
Molecular Function
GO:0042054 histone methyltransferase activity
GO:0046976 histone H3K27 methyltransferase activity
Biological Process
GO:0006338 chromatin remodeling

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Molecular Function
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Biological Process
External links
PDB RCSB:5ls6, PDBe:5ls6, PDBj:5ls6
PDBsum5ls6
PubMed27739677
UniProtQ15910|EZH2_HUMAN Histone-lysine N-methyltransferase EZH2 (Gene Name=EZH2)

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