› 6s7u

X-ray diffraction
1.48Å resolution

Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-yl)acetamide

Released:
DOI: 10.2210/pdb6s7u/pdb
PDB entry 6s7u coloured by chain, front view.
PDB entry 6s7u coloured by chain, side view.
PDB entry 6s7u coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Targeting of Fumarate Hydratase from Mycobacterium tuberculosis Using Allosteric Inhibitors with a Dimeric-Binding Mode.
Whitehouse AJ, Libardo MDJ, Kasbekar M, Brear PD, Fischer G, Thomas CJ, Barry CE, Boshoff HIM, Coyne AG, Abell C
J Med Chem 62 10586-10604 (2019)
PMID: 31517489

Function and Biology Details

Reaction catalysed: 
(S)-malate = fumarate + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161839 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Fumarate hydratase class II Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 474 amino acids
Theoretical weight: 50.19 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WN93 (Residues: 1-474; Coverage: 100%)
Gene names: MTV017.51c, Rv1098c, fum, fumC
Sequence domains:

Ligands and Environments

3 bound ligands:
Ligand KZK 2 x KZK
Ligand FMT 1 x FMT
Ligand MG 2 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: C2
Unit cell:
a: 175.258Å b: 96.662Å c: 124.259Å
α: 90° β: 102.75° γ: 90°
R-values:
R R work R free
0.175 0.174 0.198
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Design and Synthesis of Novel Antimicrobial Agents.
Breijyeh et al. (2023)
2 more

1 mention without citation

Targeting of Fumarate Hydratase from Mycobacterium tuberculosis Using Allosteric Inhibitors with a Dimeric-Binding Mode.
Whitehouse et al. (2019)