› 3uxm

X-ray diffraction
1.95Å resolution

Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation

Released:
DOI: 10.2210/pdb3uxm/pdb
PDB entry 3uxm coloured by chain, front view.
PDB entry 3uxm coloured by chain, side view.
PDB entry 3uxm coloured by chain, top view.
Source organism: Pseudomonas aeruginosa PAO1
Primary publication:
Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
Choi JY, Plummer MS, Starr J, Desbonnet CR, Soutter H, Chang J, Miller JR, Dillman K, Miller AA, Roush WR
J Med Chem 55 852-70 (2012)
PMID: 22243413

Function and Biology Details

Reaction catalysed: 
ATP + dTMP = ADP + dTDP
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-191203 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thymidylate kinase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 211 amino acids
Theoretical weight: 23.15 KDa
Source organism: Pseudomonas aeruginosa PAO1
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9HZN8 (Residues: 2-210; Coverage: 100%)
Gene names: PA2962, tmk
Sequence domains: Thymidylate kinase
Structure domains: P-loop containing nucleotide triphosphate hydrolases

Ligands and Environments

2 bound ligands:
Ligand MG 4 x MG
Ligand 0DN 4 x 0DN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E+ DW
Spacegroup: P2
Unit cell:
a: 73.877Å b: 41.544Å c: 117.886Å
α: 90° β: 90.02° γ: 90°
R-values:
R R work R free
0.178 0.175 0.236
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Prospects for new antibiotics: a molecule-centered perspective.
Walsh et al. (2014)
1 more

1 mention without citation

Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation.
Choi et al. (2012)