Structure of PDB 8kf1 Chain J Binding Site BS02

Receptor Information
>8kf1 Chain J (length=34) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Ligand information
Ligand IDVW6
InChIInChI=1S/C20H27FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h4-9,16,22H,2-3,10-15H2,1H3
InChIKeyMEMFJEKYDDUGHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1ccc(cc1)CCc2ccc(nc2)OCCOCCOCCF
CACTVS 3.385CNc1ccc(CCc2ccc(OCCOCCOCCF)nc2)cc1
FormulaC20 H27 F N2 O3
Name4-[2-[6-[2-[2-(2-fluoranylethoxy)ethoxy]ethoxy]pyridin-3-yl]ethyl]-~{N}-methyl-aniline
ChEMBL
DrugBank
ZINC
PDB chain8kf1 Chain J Residue 101 [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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PDB8kf1 The cryo-EM structure of AV-45 bound type1 amyloid beta 42 fibril.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		G37 G38
Binding residue
(residue number reindexed from 1)		G29 G30
Annotation score1
External links
PDB RCSB:8kf1, PDBe:8kf1, PDBj:8kf1
PDBsum8kf1
PubMed
UniProtP05067|A4_HUMAN Amyloid-beta precursor protein (Gene Name=APP)

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