› 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 entry 4xtv coloured by chain, front view.
PDB entry 4xtv coloured by chain, side view.
PDB entry 4xtv coloured by chain, top view.
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 58 7349-7369 (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)
Assembly name:
PDBe Complex ID:
PDB-CPX-125216 (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

4 review citations

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

1 mention without citation

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