Structure of PDB 6b3w Chain A

Receptor sequence

>6b3wA (length=463) Species: 28377 (Anolis carolinensis)

EKGPICWRKRVKSEYMRLRQLKRFRRADEVKSMFNSNRQKIQERTEILNQ
EWKQRRIQPVHIMRECSVTSDLDFPKQVIPLKTLNAVASVPIMYSWSPLQ
QNFMVEDINDEIFVELVNALGQLDRRDEKPSDKIFEAISSMFPDKGTAEE
LKEKYKETPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATP
NTYKRWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKVYNY
QPCDHPRQPCDNSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQ
CPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSD
VAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFNLN
NDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGE
ELFFDYRYSQADA

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: A
• 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	A	C420 H422 C431	C253 H255 C264
BS02	ZN	A	C420 C440 C444	C253 C273 C277
BS03	ZN	A	C427 C440 C446 C450	C260 C273 C279 C283
BS04	ZN	A	C457 C459 C463 C468	C290 C292 C296 C301
BS05	ZN	A	C463 C485 C498	C296 C318 C331
BS06	ZN	A	C457 C470 C477 C482	C290 C303 C310 C315
BS07	ZN	A	C274 C282 H285	C183 C191 H194
BS08	CJG	A	I109 Y111 G520 W521 Y555 Y558 C560 F562 T575 R582 F583 A584 N585	I92 Y94 G353 W354 Y388 Y391 C393 F395 T408 R415 F416 A417 N418

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