Structure of PDB 8fug Chain S Binding Site BS01

Receptor Information
>8fug Chain S (length=73) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIG
SLDNITHVPGGGNKKIETHKLTF
Ligand information
Ligand IDY9H
InChIInChI=1S/C17H19FN4/c18-9-5-13-6-10-21(11-7-13)16-8-12-22-15-4-2-1-3-14(15)19-17(22)20-16/h1-4,8,12-13H,5-7,9-11H2
InChIKeyDWSFKWXDRBTTCG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FCCC1CCN(CC1)c2ccn3c(n2)nc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc3n2ccc(n3)N4CCC(CC4)CCF
ACDLabs 12.01FCCC1CCN(CC1)c1nc2nc3ccccc3n2cc1
FormulaC17 H19 F N4
Name(5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
ChEMBLCHEMBL3546238
DrugBank
ZINCZINC000096923150
PDB chain8fug Chain S Residue 401 [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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PDB8fug Stacked binding of a PET ligand to Alzheimer's tau paired helical filaments.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q351 S352 K353
Binding residue
(residue number reindexed from 1)		Q46 S47 K48
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008017 microtubule binding
GO:0015631 tubulin binding

View graph for
Molecular Function
External links
PDB RCSB:8fug, PDBe:8fug, PDBj:8fug
PDBsum8fug
PubMed37236970
UniProtP10636|TAU_HUMAN Microtubule-associated protein tau (Gene Name=MAPT)

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