Structure of PDB 7p3j Chain B Binding Site BS01

Receptor Information
>7p3j 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 ID54N
InChIInChI=1S/C25H25FN6O2/c1-14-16(5-4-15(30-14)13-32(2)3)19-11-28-24(20-12-29-31-25(33)23(19)20)27-10-18-17-8-9-34-22(17)7-6-21(18)26/h4-7,11-12H,8-10,13H2,1-3H3,(H,27,28)(H,31,33)
InChIKeyTZPONVRYLBDEBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)c5C=NNC(=O)c25
OpenEye OEToolkits 2.0.7Cc1c(ccc(n1)CN(C)C)c2cnc(c3c2C(=O)NN=C3)NCc4c(ccc5c4CCO5)F
FormulaC25 H25 F N6 O2
Name8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
ChEMBLCHEMBL4863385
DrugBank
ZINC
PDB chain7p3j 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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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 L240 D310 Y365 R367 R414 D430
Binding residue
(residue number reindexed from 1)		F17 Y68 N114 L160 D223 Y278 R280 R319 D335
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)

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