Structure of PDB 8x7m Chain B Binding Site BS01

Receptor Information
>8x7m Chain B (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 IDYA9
InChIInChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)/b37-35+,38-36+
InChIKeyHFHIDKQMGIGARX-ATXIYDNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.385Nc1c(cc(c2ccccc12)[S](O)(=O)=O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1cc2c(cc(c(c2cc1)N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=O)(=O)O)cccc6)N)S(=O)(=O)O
FormulaC32 H24 N6 O6 S2
Name4-azanyl-3-[(~{E})-[4-[4-[(~{E})-(1-azanyl-4-sulfo-naphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8x7m 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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PDB8x7m Binding adaptability of chemical ligands to polymorphic alpha-synuclein amyloid fibrils.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A85 G86 I88 K96 D98
Binding residue
(residue number reindexed from 1)		A41 G42 I44 K52 D54
Annotation score1
External links
PDB RCSB:8x7m, PDBe:8x7m, PDBj:8x7m
PDBsum8x7m
PubMed39172784
UniProtP37840|SYUA_HUMAN Alpha-synuclein (Gene Name=SNCA)

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