› 3ii4

X-ray diffraction
2.42Å resolution

Structure of mycobacterial lipoamide dehydrogenase bound to a triazaspirodimethoxybenzoyl inhibitor

Released:
DOI: 10.2210/pdb3ii4/pdb
PDB entry 3ii4 coloured by chain, front view.
PDB entry 3ii4 coloured by chain, side view.
PDB entry 3ii4 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Triazaspirodimethoxybenzoyls as selective inhibitors of mycobacterial lipoamide dehydrogenase .
Bryk R, Arango N, Venugopal A, Warren JD, Park YH, Patel MS, Lima CD, Nathan C
Biochemistry 49 1616-27 (2010)
PMID: 20078138

Function and Biology Details

Reaction catalysed: 
Protein N(6)-(dihydrolipoyl)lysine + NAD(+) = protein N(6)-(lipoyl)lysine + NADH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161554 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrolipoyl dehydrogenase Chains: A, B
Molecule details ›
Chains: A, B
Length: 466 amino acids
Theoretical weight: 49.44 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WHH9 (Residues: 1-464; Coverage: 100%)
Gene names: MTV038.06, Rv0462, lpd, lpdC
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand FAD 2 x FAD
1 bound ligand:
Ligand 3II 2 x 3II
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P212121
Unit cell:
a: 83.9Å b: 98.4Å c: 123.8Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.185 0.185 0.242
Expression system: Escherichia coli

Quick links

Citations

5 review citations

The tuberculosis drug discovery and development pipeline and emerging drug targets.
Mdluli et al. (2015)
4 more

4 mentions without citation

Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.
Borbulevych et al. (2014)
3 more