› 3zi0

X-ray diffraction
1.9Å resolution

Structure of Mycobacterium tuberculosis DXR in complex with a fosmidomycin analogue

Released:
DOI: 10.2210/pdb3zi0/pdb
PDB entry 3zi0 coloured by chain, front view.
PDB entry 3zi0 coloured by chain, side view.
PDB entry 3zi0 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
DXR inhibition by potent mono- and disubstituted fosmidomycin analogues.
Jansson AM, Więckowska A, Björkelid C, Yahiaoui S, Sooriyaarachchi S, Lindh M, Bergfors T, Dharavath S, Desroses M, Suresh S, Andaloussi M, Nikhil R, Sreevalli S, Srinivasa BR, Larhed M, Jones TA, Karlén A, Mowbray SL
J Med Chem 56 6190-9 (2013)
PMID: 23819803

Function and Biology Details

Reaction catalysed: 
2-C-methyl-D-erythritol 4-phosphate + NADP(+) = 1-deoxy-D-xylulose 5-phosphate + NADPH
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-161879 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
1-deoxy-D-xylulose 5-phosphate reductoisomerase Chains: A, B
Molecule details ›
Chains: A, B
Length: 397 amino acids
Theoretical weight: 41.6 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WNS1 (Residues: 2-389; Coverage: 94%)
Gene names: MTCY274.01c, Rv2870c, dxr
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand FM8 1 x FM8
Ligand MN 1 x MN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P21
Unit cell:
a: 67.447Å b: 68.707Å c: 85.7Å
α: 90° β: 107.34° γ: 90°
R-values:
R R work R free
0.206 0.205 0.231
Expression system: Escherichia coli BL21(DE3)

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Citations

5 review citations

Molecular docking as a popular tool in drug design, an in silico travel.
de Ruyck et al. (2016)
4 more