› 3ivx

X-ray diffraction
1.73Å resolution

Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid

Released:
DOI: 10.2210/pdb3ivx/pdb
PDB entry 3ivx coloured by chain, front view.
PDB entry 3ivx coloured by chain, side view.
PDB entry 3ivx 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: 301 amino acids
Theoretical weight: 31.57 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WIL5 (Residues: 1-301; Coverage: 97%)
Gene names: MTCY07H7B.20, Rv3602c, panC
Sequence domains: Pantoate-beta-alanine ligase
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand FG6 3 x FG6
Ligand EOH 5 x EOH
Ligand EDO 5 x EDO
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P21
Unit cell:
a: 48.71Å b: 70.83Å c: 81.92Å
α: 90° β: 99.66° γ: 90°
R-values:
R R work R free
0.185 0.182 0.231
Expression system: Escherichia coli

Quick links

Citations

23 review citations

Drugs in development for toxoplasmosis: advances, challenges, and current status.
Alday et al. (2017)
22 more

12 mentions without citation

Theory and applications of differential scanning fluorimetry in early-stage drug discovery.
Gao et al. (2020)
11 more