Structure of PDB 6b3w Chain B Binding Site BS01

Receptor Information
>6b3w Chain B (length=465) Species: 28377 (Anolis carolinensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKGPICWRKRVKSEYMRLRQLKRFRRADEVKSMFNSNRQKIQERTEILNQ
EWKQRRIQPVHIMTRECSVTSDLDFPKQVIPLKTLNAVASVPIMYSWSPL
QQNFMVEDINDEIFVELVNALGQLDRRDEKPSDKIFEAISSMFPDKGTAE
ELKEKYKELTTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFH
ATPNTYKRSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKVY
NYQPCDHPRQPCDNSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNT
KQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAP
SDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFN
LNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQT
GEELFFDYRYSQADA
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 chain6b3w Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b3w Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
Resolution3.05 Å
Binding residue
(original residue number in PDB)		C427 C440 C446 C450
Binding residue
(residue number reindexed from 1)		C262 C275 C281 C285
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:6b3w, PDBe:6b3w, PDBj:6b3w
PDBsum6b3w
PubMed29211475
UniProtG1KPH4

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