Structure of PDB 8x7r Chain A Binding Site BS02

Receptor Information
>8x7r Chain A (length=55) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGF
VKKDQ
Ligand information
Ligand IDY9W
InChIInChI=1S/C17H13N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h3,5-11,21H,1H3,(H,18,19)/b5-3+
InChIKeySNWJZYJBIVWGKZ-HWKANZROSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2
CACTVS 3.385CNc1ccc(cn1)C#C/C=C/c2sc3cc(O)ccc3n2
OpenEye OEToolkits 2.0.7CNc1ccc(cn1)C#C/C=C/c2nc3ccc(cc3s2)O
OpenEye OEToolkits 2.0.7CNc1ccc(cn1)C#CC=Cc2nc3ccc(cc3s2)O
FormulaC17 H13 N3 O S
Name2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
ChEMBL
DrugBank
ZINC
PDB chain8x7r Chain B Residue 201 [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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PDB8x7r Binding adaptability of chemical ligands to polymorphic alpha-synuclein amyloid fibrils.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I88 K96
Binding residue
(residue number reindexed from 1)		I44 K52
Annotation score1
External links
PDB RCSB:8x7r, PDBe:8x7r, PDBj:8x7r
PDBsum8x7r
PubMed39172784
UniProtP37840|SYUA_HUMAN Alpha-synuclein (Gene Name=SNCA)

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