Structure of PDB 8zlo Chain E Binding Site BS01

Receptor Information
>8zlo Chain E (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 ID1KI
InChIInChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+
InChIKeyDNIUWFPIILLQAU-GQCTYLIASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(CCOCCF)c1cc2sc(C=Cc3ccc(O)c(Br)c3)nc2cc1C
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1N(C)CCOCCF)sc(n2)/C=C/c3ccc(c(c3)Br)O
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1N(C)CCOCCF)sc(n2)C=Cc3ccc(c(c3)Br)O
CACTVS 3.385CN(CCOCCF)c1cc2sc(\C=C\c3ccc(O)c(Br)c3)nc2cc1C
FormulaC21 H22 Br F N2 O2 S
Name2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
ChEMBL
DrugBank
ZINC
PDB chain8zlo Chain E Residue 101 [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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PDB8zlo Binding adaptability of chemical ligands to polymorphic alpha-synuclein amyloid fibrils.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		K97 Q99
Binding residue
(residue number reindexed from 1)		K53 Q55
Annotation score1
External links
PDB RCSB:8zlo, PDBe:8zlo, PDBj:8zlo
PDBsum8zlo
PubMed39172784
UniProtP37840|SYUA_HUMAN Alpha-synuclein (Gene Name=SNCA)

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