› 8q0u

X-ray diffraction
1.8Å resolution

Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity

Released:
DOI: 10.2210/pdb8q0u/pdb
PDB entry 8q0u coloured by chain, front view.
PDB entry 8q0u coloured by chain, side view.
PDB entry 8q0u coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
Green SR, Wilson C, Eadsforth TC, Punekar AS, Tamaki FK, Wood G, Caldwell N, Forte B, Norcross NR, Kiczun M, Post JM, Lopez-Román EM, Engelhart CA, Lukac I, Zuccotto F, Epemolu O, Boshoff HIM, Schnappinger D, Walpole C, Gilbert IH, Read KD, Wyatt PG, Baragaña B
J Med Chem (2023)
PMID: 37948640

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-125183 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Polyketide synthase Pks13 Chains: A, B
Molecule details ›
Chains: A, B
Length: 286 amino acids
Theoretical weight: 31.78 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: I6X8D2 (Residues: 1451-1733; Coverage: 16%)
Gene names: Rv3800c, pks13
Sequence domains: Thioesterase domain

Ligands and Environments

2 bound ligands:
Ligand SO4 2 x SO4
Ligand IKG 2 x IKG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P21212
Unit cell:
a: 87.565Å b: 108.606Å c: 57.525Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.191 0.189 0.235
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 mention without citation

Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
Green et al. (2023)