› 5dch

X-ray diffraction
1.45Å resolution

Crystal structure of Pseudomonas aeruginosa DsbA E82I in complex with MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE)

Released:
DOI: 10.2210/pdb5dch/pdb
PDB entry 5dch coloured by chain, front view.
PDB entry 5dch coloured by chain, side view.
PDB entry 5dch coloured by chain, top view.
Source organism: Pseudomonas aeruginosa PAO1
Primary publication:
Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1.
Mohanty B, Rimmer K, McMahon RM, Headey SJ, Vazirani M, Shouldice SR, Coinçon M, Tay S, Morton CJ, Simpson JS, Martin JL, Scanlon MJ
OpenAccess logo PLoS One 12 e0173436 (2017)
PMID: 28346540

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-142993 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thiol:disulfide interchange protein DsbA Chain: A
Molecule details ›
Chain: A
Length: 192 amino acids
Theoretical weight: 21.35 KDa
Source organism: Pseudomonas aeruginosa PAO1
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0C2B2 (Residues: 22-211; Coverage: 100%)
Gene names: PA5489, dsbA
Sequence domains: DSBA-like thioredoxin domain
Structure domains: Glutaredoxin

Ligands and Environments

3 bound ligands:
Ligand 1YO 1 x 1YO
Ligand GOL 4 x GOL
Ligand MES 1 x MES
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Spacegroup: P21
Unit cell:
a: 35.47Å b: 63.1Å c: 41.87Å
α: 90° β: 98.31° γ: 90°
R-values:
R R work R free
0.137 0.136 0.163
Expression system: Escherichia coli BL21(DE3)

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Citations

2 review citations

Disulfide bond formation in prokaryotes.
Landeta et al. (2018)
1 more

3 mentions without citation

Using Structure-guided Fragment-Based Drug Discovery to Target Pseudomonas aeruginosa Infections in Cystic Fibrosis.
Arif et al. (2022)
2 more