› 3le8

X-ray diffraction
1.7Å resolution

Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.70 Angstrom resolution in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid

Released:
DOI: 10.2210/pdb3le8/pdb
PDB entry 3le8 coloured by chain, front view.
PDB entry 3le8 coloured by chain, side view.
PDB entry 3le8 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Optimization of the interligand Overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase.
Sledz P, Silvestre HL, Hung AW, Ciulli A, Blundell TL, Abell C
J Am Chem Soc 132 4544-5 (2010)
PMID: 20232910

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: 300 amino acids
Theoretical weight: 31.5 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WIL5 (Residues: 1-300; Coverage: 97%)
Gene names: MTCY07H7B.20, Rv3602c, panC
Sequence domains: Pantoate-beta-alanine ligase
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand 2B5 2 x 2B5
Ligand EDO 5 x EDO
Ligand GOL 4 x GOL
Ligand EOH 1 x EOH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P21
Unit cell:
a: 48.58Å b: 71.14Å c: 81.49Å
α: 90° β: 99.04° γ: 90°
R-values:
R R work R free
0.175 0.172 0.223
Expression system: Escherichia coli

Quick links

Citations

9 review citations

Fragment-based drug discovery using NMR spectroscopy.
Harner et al. (2013)
8 more

2 mentions without citation

Optimization of the interligand Overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase.
Sledz et al. (2010)
1 more