› 4xtv

X-ray diffraction
1.45Å resolution

Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 36 (N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide)

Released:
DOI: 10.2210/pdb4xtv/pdb
PDB 4xtv coloured by chain and viewed from the front.
PDB 4xtv coloured by chain and viewed from the side.
PDB 4xtv coloured by chain and viewed from the top.
Source organism: Mycobacterium tuberculosis
Primary publication:
Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Bockman MR, Kalinda AS, Petrelli R, De la Mora-Rey T, Tiwari D, Liu F, Dawadi S, Nandakumar M, Rhee KY, Schnappinger D, Finzel BC, Aldrich CC
J. Med. Chem. (2015)
PMID: 26299766

Function and Biology Details

Reaction catalysed: 
ATP + biotin + [biotin carboxyl-carrier protein]-L-lysine = AMP + diphosphate + [biotin carboxyl-carrier protein]-N(6)-biotinyl-L-lysine
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Biotin--[acetyl-CoA-carboxylase] ligase Chains: A, B
Molecule details ›
Chains: A, B
Length: 270 amino acids
Theoretical weight: 28.53 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: I6YFP0 (Residues: 2-266; Coverage: 100%)
Gene names: Rv3279c, birA
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 44K 2 x 44K
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 63.896Å b: 68.937Å c: 115.713Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.187 0.186 0.206
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Active Essential Oils and Their Components in Use against Neglected Diseases and Arboviruses.
Luna et al. (2019)
2 more

1 mention without citation

Targeting Mycobacterium tuberculosis Biotin Protein Ligase (MtBPL) with Nucleoside-Based Bisubstrate Adenylation Inhibitors.
Bockman et al. (2015)