Structure of PDB 6w7g Chain A Binding Site BS02

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 502 [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)		H199 R201 D202 L205 G248 I265 M271 I274 K275 Y278
Binding residue
(residue number reindexed from 1)		H119 R121 D122 L125 G168 I185 M191 I194 K195 Y198
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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