Structure of PDB 6yvj Chain B Binding Site BS01

Receptor Information

>6yvj Chain B (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQG
EIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITM
QCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFG
GVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDR
PFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKME
DDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLY
VWDLECTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDR

Ligand information

Ligand ID

EJR

InChI

InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24)

InChIKey

XLIBABIFOBYHSV-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F
CACTVS 3.385	Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25

Formula

C20 H17 F N6 O

Name

N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

PDB chain

6yvj Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6yvj Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase.
Resolution	1.84 Å
Binding residue (original residue number in PDB)	F97 Y148 N194 K211 D310 Y365 M366 R367 R414
Binding residue (residue number reindexed from 1)	F17 Y68 N114 K131 D223 Y278 M279 R280 R319
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6yvj, PDBe:6yvj, PDBj:6yvj
PDBsum	6yvj
PubMed	33684441
UniProt	O75530\|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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