Structure of PDB 8x7l Chain F Binding Site BS01

Receptor Information

>8x7l Chain F (length=55) Species: 9606 (Homo sapiens)

KKGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGF
VKKDQ

Ligand information

• Ligand ID: IZ8
• InChI: InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+
• InChIKey: COXVTLYNGOIATD-HVMBLDELSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(=O)O)S(=O)(=O)O)c4ccc(c(c4)C)/N=N/c5ccc6c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O
  CACTVS 3.385: Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(C)c4
  OpenEye OEToolkits 2.0.7: Cc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(=O)O)S(=O)(=O)O)c4ccc(c(c4)C)N=Nc5ccc6c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O
• Formula: C34 H28 N6 O14 S4
• Name: 4-azanyl-6-[[4-[4-[(~{E})-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid
• ChEMBL: CHEMBL1015
• ZINC: ZINC000098052857
• PDB chain: 8x7l Chain F Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8x7l Binding adaptability of chemical ligands to polymorphic alpha-synuclein amyloid fibrils.
• Resolution: 3.4 Å
• Binding residue (original residue number in PDB): K58 K60
• Binding residue (residue number reindexed from 1): K14 K16
• Annotation score: 1

External links

• PDB: RCSB:8x7l, PDBe:8x7l, PDBj:8x7l
• PDBsum: 8x7l
• PubMed: 39172784
• UniProt: P37840|SYUA_HUMAN Alpha-synuclein (Gene Name=SNCA)