Structure of PDB 6b3w Chain B

Receptor sequence

>6b3wB (length=465) Species: 28377 (Anolis carolinensis)

EKGPICWRKRVKSEYMRLRQLKRFRRADEVKSMFNSNRQKIQERTEILNQ
EWKQRRIQPVHIMTRECSVTSDLDFPKQVIPLKTLNAVASVPIMYSWSPL
QQNFMVEDINDEIFVELVNALGQLDRRDEKPSDKIFEAISSMFPDKGTAE
ELKEKYKELTTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFH
ATPNTYKRSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKVY
NYQPCDHPRQPCDNSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNT
KQCPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAP
SDVAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFN
LNNDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQT
GEELFFDYRYSQADA

3D structure

• PDB: 6b3w 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).
• Chain: B
• Resolution: 3.05 Å

Enzymatic activity

• Enzyme Commision number: 2.1.1.356: [histone H3]-lysine(27) N-trimethyltransferase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	ZN	B	C427 C440 C446 C450	C262 C275 C281 C285
BS02	ZN	B	C420 C433 C440 C444	C255 C268 C275 C279
BS03	ZN	B	C420 H422	C255 H257
BS04	ZN	B	C457 C470 C477 C482	C292 C305 C312 C317
BS05	ZN	B	C463 C485	C298 C320
BS06	ZN	B	C457 C459 C463 C468	C292 C294 C298 C303
BS07	ZN	B	C274 C282 H285	C186 C194 H197
BS08	CJG	B	I109 Y111 G520 W521 Y555 Y558 C560 F562 R582 F583 A584 N585	I93 Y95 G355 W356 Y390 Y393 C395 F397 R417 F418 A419 N420

Gene Ontology

Molecular Function

• GO:0042054 histone methyltransferase activity
• GO:0046976 histone H3K27 methyltransferase activity

Biological Process

• GO:0006338 chromatin remodeling

External links

• PDB: RCSB:6b3w, PDBe:6b3w, PDBj:6b3w
• PDBsum: 6b3w
• PubMed: 29211475
• UniProt: G1KPH4