Structure of PDB 8x7q Chain A Binding Site BS01

Receptor Information

>8x7q 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 ID

3LS

InChI

InChI=1S/C26H16O8S5/c27-21(28)9-11-7-19(13-1-5-17(35-13)25(31)32)38-23(11)15-3-4-16(37-15)24-12(10-22(29)30)8-20(39-24)14-2-6-18(36-14)26(33)34/h1-8H,9-10H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)

InChIKey

SZFMXSCJFCPHEZ-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(O)c1sc(cc1)c5sc(c4sc(c2sc(cc2CC(=O)O)c3sc(C(=O)O)cc3)cc4)c(c5)CC(=O)O
OpenEye OEToolkits 1.7.6	c1cc(sc1c2c(cc(s2)c3ccc(s3)C(=O)O)CC(=O)O)c4c(cc(s4)c5ccc(s5)C(=O)O)CC(=O)O
CACTVS 3.385	OC(=O)Cc1cc(sc1c2sc(cc2)c3sc(cc3CC(O)=O)c4sc(cc4)C(O)=O)c5sc(cc5)C(O)=O

Formula

C26 H16 O8 S5

Name

3''',4'-bis(carboxymethyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene-5,5''''-dicarboxylic acid

PDB chain

8x7q Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8x7q Binding adaptability of chemical ligands to polymorphic alpha-synuclein amyloid fibrils.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	G86 I88 K96 D98
Binding residue (residue number reindexed from 1)	G42 I44 K52 D54
Annotation score	1

External links

PDB	RCSB:8x7q, PDBe:8x7q, PDBj:8x7q
PDBsum	8x7q
PubMed	39172784
UniProt	P37840\|SYUA_HUMAN Alpha-synuclein (Gene Name=SNCA)

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