› 4fzj

X-ray diffraction
1.63Å resolution

Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID

Released:
DOI: 10.2210/pdb4fzj/pdb
PDB entry 4fzj coloured by chain, front view.
PDB entry 4fzj coloured by chain, side view.
PDB entry 4fzj 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: 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 EOH 7 x EOH
Ligand EDO 7 x EDO
Ligand 0W1 3 x 0W1
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P21
Unit cell:
a: 48.29Å b: 70.9Å c: 81.83Å
α: 90° β: 99.54° γ: 90°
R-values:
R R work R free
0.17 0.167 0.21
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

2 mentions without citation

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