› 6c9v

X-ray diffraction
1.7Å resolution

Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Released:
DOI: 10.2210/pdb6c9v/pdb
PDB entry 6c9v coloured by chain, front view.
PDB entry 6c9v coloured by chain, side view.
PDB entry 6c9v coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase.
Crespo RA, Dang Q, Zhou NE, Guthrie LM, Snavely TC, Dong W, Loesch KA, Suzuki T, You L, Wang W, O'Malley T, Parish T, Olsen DB, Sacchettini JC
J Med Chem 62 4483-4499 (2019)
PMID: 31002508

Function and Biology Details

Reaction catalysed: 
ATP + adenosine = ADP + AMP
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161618 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Adenosine kinase Chains: A, B
Molecule details ›
Chains: A, B
Length: 324 amino acids
Theoretical weight: 34.5 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WID5 (Residues: 1-324; Coverage: 100%)
Gene names: MTCY190.13c, Rv2202c, adoK, cbhK
Sequence domains: pfkB family carbohydrate kinase
Structure domains: UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase

Ligands and Environments

4 bound ligands:
Ligand ERS 2 x ERS
Ligand SO4 2 x SO4
Ligand NA 2 x NA
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: P41
Unit cell:
a: 50.084Å b: 50.084Å c: 264.752Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.169 0.203
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Biosynthesis of Galactan in Mycobacterium tuberculosis as a Viable TB Drug Target?
Konyariková et al. (2020)
2 other articles

2 mentions without citation

An Outline of the Latest Crystallographic Studies on Inhibitor-Enzyme Complexes for the Design and Development of New Therapeutics against Tuberculosis.
Mori et al. (2021)
1 more