Structure of PDB 6w7g Chain A Binding Site BS01

Receptor Information
>6w7g Chain A (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQG
EIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITM
QCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFG
GVEGHRDEVLSADYDLLGEKIMSCGMDHSLKLWRINSKRMMNAIKESYDY
NPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVC
WKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSTDFWQKMLALG
NQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCD
DASIWRWDR
Ligand information
Ligand IDQ3A
InChIInChI=1S/C23H22FN5O3S/c1-13-4-5-15(14(2)28-13)18-11-26-23(29-12-27-22(21(18)29)33(3,30)31)25-10-17-16-8-9-32-20(16)7-6-19(17)24/h4-7,11-12H,8-10H2,1-3H3,(H,25,26)
InChIKeyBXNZBHMPQIUISX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C)NCc4c(ccc5c4CCO5)F
ACDLabs 12.01c2(c(c1CCOc1cc2)CNc3n5c(c(cn3)c4ccc(C)nc4C)c(S(=O)(C)=O)nc5)F
CACTVS 3.385Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)n5cnc(c25)[S](C)(=O)=O
FormulaC23 H22 F N5 O3 S
Name8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
ChEMBLCHEMBL4635558
DrugBank
ZINC
PDB chain6w7g Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6w7g EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F97 Y148 N194 K211 D310 Y365 M366 R367
Binding residue
(residue number reindexed from 1)		F17 Y68 N114 K131 D230 Y285 M286 R287
Annotation score1
Binding affinityMOAD: ic50=0.5nM
BindingDB: IC50=0.500000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6w7g, PDBe:6w7g, PDBj:6w7g
PDBsum6w7g
PubMed32580550
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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