Structure of PDB 7p3g Chain B Binding Site BS01

Receptor Information
>7p3g 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 ID52R
InChIInChI=1S/C19H19FN8O/c1-26-7-5-17(25-26)27(2)15-10-22-19(28-11-23-24-18(15)28)21-9-13-12-6-8-29-16(12)4-3-14(13)20/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,21,22)
InChIKeyBNBASDDWNLWQCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1ccc(n1)N(C)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F
CACTVS 3.385Cn1ccc(n1)N(C)c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
FormulaC19 H19 F N8 O
NameN5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
ChEMBLCHEMBL4860329
DrugBank
ZINC
PDB chain7p3g Chain B 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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PDB7p3g Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase.
Resolution2.39 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 score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7p3g, PDBe:7p3g, PDBj:7p3g
PDBsum7p3g
PubMed34807608
UniProtO75530|EED_HUMAN Polycomb protein EED (Gene Name=EED)

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