› 6b2p

X-ray diffraction
3.01Å resolution

Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis

Released:
DOI: 10.2210/pdb6b2p/pdb
PDB entry 6b2p coloured by chain, front view.
PDB entry 6b2p coloured by chain, side view.
PDB entry 6b2p coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions.
Wang T, Bemis G, Hanzelka B, Zuccola H, Wynn M, Moody CS, Green J, Locher C, Liu A, Gao H, Xu Y, Wang S, Wang J, Bennani YL, Thomson JA, Müh U
ACS Med Chem Lett 8 1224-1229 (2017)
PMID: 29259738

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161607 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase PknB Chain: A
Molecule details ›
Chain: A
Length: 279 amino acids
Theoretical weight: 30.29 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WI81 (Residues: 1-279; Coverage: 45%)
Gene names: MTCY10H4.14c, Rv0014c, pknB
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand CJJ 1 x CJJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: C2221
Unit cell:
a: 117.952Å b: 123.146Å c: 45.193Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.201 0.255
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Kinase inhibitors: the road ahead.
Ferguson et al. (2018)
6 more

3 mentions without citation

In Silico Screen and Structural Analysis Identifies Bacterial Kinase Inhibitors which Act with β-Lactams To Inhibit Mycobacterial Growth.
Wlodarchak et al. (2018)
2 more