› 3isj

X-ray diffraction
2.2Å resolution

Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide

Released:
DOI: 10.2210/pdb3isj/pdb
PDB entry 3isj coloured by chain, front view.
PDB entry 3isj coloured by chain, side view.
PDB entry 3isj coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Hung AW, Silvestre HL, Wen S, Ciulli A, Blundell TL, Abell C
Angew Chem Int Ed Engl 48 8452-6 (2009)
PMID: 19780086

Function and Biology Details

Reaction catalysed: 
ATP + (R)-pantoate + beta-alanine = AMP + diphosphate + (R)-pantothenate
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161641 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pantothenate synthetase Chains: A, B
Molecule details ›
Chains: A, B
Length: 300 amino acids
Theoretical weight: 31.5 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WIL5 (Residues: 1-300; Coverage: 97%)
Gene names: MTCY07H7B.20, Rv3602c, panC
Sequence domains: Pantoate-beta-alanine ligase
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand EOH 5 x EOH
Ligand GOL 5 x GOL
Ligand A8D 2 x A8D
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-1
Spacegroup: P21
Unit cell:
a: 48.24Å b: 71.13Å c: 81.71Å
α: 90° β: 99.68° γ: 90°
R-values:
R R work R free
0.175 0.17 0.266
Expression system: Escherichia coli

Quick links

Citations

24 review citations

Tuberculosis drug discovery in the post-post-genomic era.
Lechartier et al. (2014)
23 more

1 mention without citation

Indole: A promising scaffold for the discovery and development of potential anti-tubercular agents.
Bajad et al. (2022)