› 6zjz

X-ray diffraction
2.49Å resolution

Discovery of M5049: a novel selective TLR7/8 inhibitor for treatment of autoimmunity

Released:
DOI: 10.2210/pdb6zjz/pdb
Model geometry
Fit model/data
PDB entry 6zjz coloured by chain, front view.
PDB entry 6zjz coloured by chain, side view.
PDB entry 6zjz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of M5049: A Novel Selective Toll-Like Receptor 7/8 Inhibitor for Treatment of Autoimmunity.
Vlach J, Bender AT, Przetak M, Pereira A, Deshpande A, Johnson TL, Reissig S, Tzvetkov E, Musil D, Morse NT, Haselmayer P, Zimmerli SC, Okitsu SL, Walsky RL, Sherer B
J Pharmacol Exp Ther 376 397-409 (2021)
PMID: 33328334

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-192550 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (4 distinct):
Toll-like receptor 8 Chains: A, B
Molecule details ›
Chains: A, B
Length: 801 amino acids
Theoretical weight: 91.56 KDa
Source organism: Homo sapiens
Expression system: Drosophila falleni
UniProt:
  • Canonical: Q9NR97 (Residues: 27-827; Coverage: 79%)
Gene names: TLR8, UNQ249/PRO286
Sequence domains: Leucine rich repeat

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, BMA, MAN
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA
Carbohydrate polymer
Carbohydrate polymer : NEW Components: NAG, BMA, MAN
Carbohydrate polymer
3 bound ligands:
Ligand NAG 9 x NAG
Ligand QLH 2 x QLH
Ligand FMT 1 x FMT
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SLS BEAMLINE X06SA
Spacegroup: C2
Unit cell:
a: 146.362Å b: 98.245Å c: 141.095Å
α: 90° β: 105.64° γ: 90°
R-values:
R R work R free
0.206 0.204 0.244
Expression system: Drosophila falleni

Quick links

Citations

8 review citations

Role of toll-like receptors in modulation of cytokine storm signaling in SARS-CoV-2-induced COVID-19.
Manik et al. (2022)
7 more

4 mentions without citation

Host-pathogen protein-nucleic acid interactions: A comprehensive review.
Jain et al. (2022)
3 more