› 6q7w

X-ray diffraction
2.82Å resolution

Crystal structure of PqsR (MvfR) ligand-binding domain in complex with compound 20

Released:
DOI: 10.2210/pdb6q7w/pdb
PDB entry 6q7w coloured by chain, front view.
PDB entry 6q7w coloured by chain, side view.
PDB entry 6q7w coloured by chain, top view.
Source organism: Pseudomonas aeruginosa PAO1
Primary publication:
Flexible Fragment Growing Boosts Potency of Quorum-Sensing Inhibitors against Pseudomonas aeruginosa Virulence.
Zender M, Witzgall F, Kiefer A, Kirsch B, Maurer CK, Kany AM, Xu N, Schmelz S, Börger C, Blankenfeldt W, Empting M
ChemMedChem 15 188-194 (2020)
PMID: 31709767

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domain:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-191390 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Multiple virulence factor regulator MvfR Chain: A
Molecule details ›
Chain: A
Length: 229 amino acids
Theoretical weight: 25.7 KDa
Source organism: Pseudomonas aeruginosa PAO1
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9I4X0 (Residues: 91-319; Coverage: 69%)
Gene names: PA1003, mvfR
Sequence domains: LysR substrate binding domain

Ligands and Environments

2 bound ligands:
Ligand HLQ 1 x HLQ
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P6522
Unit cell:
a: 121.218Å b: 121.218Å c: 114.555Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.232 0.231 0.262
Expression system: Escherichia coli

Quick links

Citations

6 review citations

Towards the sustainable discovery and development of new antibiotics.
Miethke et al. (2021)
5 more

4 mentions without citation

A New PqsR Inverse Agonist Potentiates Tobramycin Efficacy to Eradicate Pseudomonas aeruginosa Biofilms.
Schütz et al. (2021)
3 more