› 6vs9

X-ray diffraction
1.84Å resolution

Mycobacterium tuberculosis dihydrofolate reductase in complex with 3-(piperidin-1-ylmethyl)benzoic acid(fragment 11)

Released:
DOI: 10.2210/pdb6vs9/pdb
PDB entry 6vs9 coloured by chain, front view.
PDB entry 6vs9 coloured by chain, side view.
PDB entry 6vs9 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Ra
Primary publication:
Using a Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase from Mycobacterium tuberculosis.
Ribeiro JA, Hammer A, Libreros-Zúñiga GA, Chavez-Pacheco SM, Tyrakis P, de Oliveira GS, Kirkman T, El Bakali J, Rocco SA, Sforça ML, Parise-Filho R, Coyne AG, Blundell TL, Abell C, Dias MVB
ACS Infect Dis 6 2192-2201 (2020)
PMID: 32603583

Function and Biology Details

Reaction catalysed: 
5,6,7,8-tetrahydrofolate + NADP(+) = 7,8-dihydrofolate + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo dimer
Assembly name:
PDBe Complex ID:
PDB-CPX-107743 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 161 amino acids
Theoretical weight: 17.89 KDa
Source organism: Mycobacterium tuberculosis H37Ra
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A5U6B6 (Residues: 1-159; Coverage: 100%)
Gene names: MRA_2788, dfrA
Sequence domains: Dihydrofolate reductase

Ligands and Environments


Cofactor: Ligand NAP 2 x NAP
5 bound ligands:
Ligand RK4 2 x RK4
Ligand CO 2 x CO
Ligand PO4 3 x PO4
Ligand GOL 1 x GOL
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: LNLS BEAMLINE W01B-MX2
Spacegroup: P212121
Unit cell:
a: 61.014Å b: 70.581Å c: 72.205Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.181 0.18 0.208
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review 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)
3 other articles