› 4mun

X-ray diffraction
1.57Å resolution

Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(2-nitro-4-(trifluoromethyl)phenylsulfonylcarbamoyl)-1H-indol-1-yl)acetic acid

Released:
DOI: 10.2210/pdb4mun/pdb
PDB entry 4mun coloured by chain, front view.
PDB entry 4mun coloured by chain, side view.
PDB entry 4mun coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.
Hung AW, Silvestre HL, Wen S, George GP, Boland J, Blundell TL, Ciulli A, Abell C
ChemMedChem 11 38-42 (2016)
PMID: 26486566

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-164839 (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
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand EOH 3 x EOH
Ligand 2DZ 4 x 2DZ
Ligand EDO 6 x EDO
Ligand GOL 3 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P21
Unit cell:
a: 48.37Å b: 70.81Å c: 81.78Å
α: 90° β: 99.15° γ: 90°
R-values:
R R work R free
0.166 0.164 0.2
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective.
Cavalluzzi et al. (2017)
6 more