› 4mue

X-ray diffraction
2.06Å resolution

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

Released:
DOI: 10.2210/pdb4mue/pdb
PDB entry 4mue coloured by chain, front view.
PDB entry 4mue coloured by chain, side view.
PDB entry 4mue 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
OpenAccess logo 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-164831 (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 BL21
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand 2DH 3 x 2DH
Ligand EOH 2 x EOH
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P21
Unit cell:
a: 48.64Å b: 70.44Å c: 81.9Å
α: 90° β: 99.6° γ: 90°
R-values:
R R work R free
0.18 0.177 0.247
Expression system: Escherichia coli BL21

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

1 mention without citation

Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.
Hung et al. (2016)