› 4mq6

X-ray diffraction
1.7Å resolution

Pantothenate synthase in complex with 2-(5-methoxy-2-(tosylcarbamoyl)-1H-indol-1-yl)acetic acid

Released:
DOI: 10.2210/pdb4mq6/pdb
Model geometry
Fit model/data
PDB entry 4mq6 coloured by chain, front view.
PDB entry 4mq6 coloured by chain, side view.
PDB entry 4mq6 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-164828 (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
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand EOH 8 x EOH
Ligand 29W 3 x 29W
Ligand EDO 4 x EDO
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P21
Unit cell:
a: 48.54Å b: 70.9Å c: 81.61Å
α: 90° β: 99.36° γ: 90°
R-values:
R R work R free
0.168 0.166 0.213
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

2 mentions without citation

Benzisoxazole: a privileged scaffold for medicinal chemistry.
Rakesh et al. (2017)
1 more