Structure of PDB 7p3j Chain A Binding Site BS01

Receptor Information
>7p3j Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGE
IRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQ
CIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGG
VEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDYN
PNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCW
KPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGN
QVGKLYVWDLECTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDR
Ligand information
Ligand IDL9W
InChIInChI=1S/C21H19N5O3S/c1-30(27,28)16-7-5-14(6-8-16)18-12-23-21(26-13-24-25-20(18)26)22-11-15-3-2-4-19-17(15)9-10-29-19/h2-8,12-13H,9-11H2,1H3,(H,22,23)
InChIKeyGDDMEOORUYUIJL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cnc(NCc3cccc4OCCc34)n5cnnc25
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(cc1)c2cnc(n3c2nnc3)NCc4cccc5c4CCO5
FormulaC21 H19 N5 O3 S
NameN-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
ChEMBL
DrugBank
ZINC
PDB chain7p3j Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7p3j Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		F97 Y148 N194 K211 L240 D310 Y365 M366 R367 R414
Binding residue
(residue number reindexed from 1)		F16 Y67 N113 K130 L159 D229 Y284 M285 R286 R325
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7p3j, PDBe:7p3j, PDBj:7p3j
PDBsum7p3j
PubMed34807608
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

[Back to BioLiP]