› 4c6x

X-ray diffraction
1.95Å resolution

Crystal structure of M. tuberculosis C171Q KasA in complex with thiolactomycin (TLM)

Released:
DOI: 10.2210/pdb4c6x/pdb
PDB entry 4c6x coloured by chain, front view.
PDB entry 4c6x coloured by chain, side view.
PDB entry 4c6x coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Structural basis for the recognition of mycolic acid precursors by KasA, a condensing enzyme and drug target from Mycobacterium tuberculosis.
Schiebel J, Kapilashrami K, Fekete A, Bommineni GR, Schaefer CM, Mueller MJ, Tonge PJ, Kisker C
J Biol Chem 288 34190-34204 (2013)
PMID: 24108128

Function and Biology Details

Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-164332 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 439 amino acids
Theoretical weight: 45.85 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Mycolicibacterium smegmatis
Structure domains: Peroxisomal Thiolase; Chain A, domain 1

Ligands and Environments

5 bound ligands:
Ligand EDO 1 x EDO
Ligand K 2 x K
Ligand TLM 2 x TLM
Ligand M7U 2 x M7U
Ligand EPE 1 x EPE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P212121
Unit cell:
a: 74.298Å b: 89.323Å c: 183.005Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.14 0.138 0.173
Expression system: Mycolicibacterium smegmatis

Quick links

Citations

3 review citations

Tuberculosis Drug Discovery: A Decade of Hit Assessment for Defined Targets.
Oh et al. (2021)
2 more

4 mentions without citation

In Silico Study to Identify New Antituberculosis Molecules from Natural Sources by Hierarchical Virtual Screening and Molecular Dynamics Simulations.
Pinto et al. (2019)
3 more