› 4g5f

X-ray diffraction
2.33Å resolution

Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID

Released:
DOI: 10.2210/pdb4g5f/pdb
PDB entry 4g5f coloured by chain, front view.
PDB entry 4g5f coloured by chain, side view.
PDB entry 4g5f coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Silvestre HL, Blundell TL, Abell C, Ciulli A
Proc Natl Acad Sci U S A 110 12984-9 (2013)
PMID: 23872845

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: 309 amino acids
Theoretical weight: 32.61 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WIL5 (Residues: 1-309; Coverage: 100%)
Gene names: MTCY07H7B.20, Rv3602c, panC
Sequence domains: Pantoate-beta-alanine ligase
Structure domains:

Ligands and Environments

5 bound ligands:
Ligand GOL 1 x GOL
Ligand 0JD 2 x 0JD
Ligand 15N 2 x 15N
Ligand EDO 3 x EDO
Ligand EOH 3 x EOH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P21
Unit cell:
a: 48.41Å b: 70.99Å c: 81.68Å
α: 90° β: 99.58° γ: 90°
R-values:
R R work R free
0.174 0.17 0.24
Expression system: Escherichia coli

Quick links

Citations

21 review citations

Recent advances in the development of protein-protein interactions modulators: mechanisms and clinical trials.
Lu et al. (2020)
20 more

1 mention without citation

Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery.
Silvestre et al. (2013)