› 6vvb

X-ray diffraction
1.45Å resolution

Mycobacterium tuberculosis dihydrofolate reductase in complex with 6-methyl-5-(4-phenylthiazol-2-yl)-2- (trifluoromethyl)nicotinic acid (fragment 10)

Released:
DOI: 10.2210/pdb6vvb/pdb
PDB entry 6vvb coloured by chain, front view.
PDB entry 6vvb coloured by chain, side view.
PDB entry 6vvb coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
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

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161901 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chain: A
Molecule details ›
Chain: A
Length: 161 amino acids
Theoretical weight: 17.89 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WNX1 (Residues: 1-161; Coverage: 100%)
Gene names: MTV002.28c, Rv2763c, dfrA, folA
Sequence domains: Dihydrofolate reductase

Ligands and Environments


Cofactor: Ligand NAP 1 x NAP
2 bound ligands:
Ligand RQ4 1 x RQ4
Ligand P33 1 x P33
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: C2
Unit cell:
a: 67.86Å b: 73.73Å c: 36.78Å
α: 90° β: 99.89° γ: 90°
R-values:
R R work R free
0.149 0.147 0.18
Expression system: Escherichia coli BL21(DE3)

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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