› 6dds

X-ray diffraction
1.72Å resolution

Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid

Released:
DOI: 10.2210/pdb6dds/pdb
PDB entry 6dds coloured by chain, front view.
PDB entry 6dds coloured by chain, side view.
PDB entry 6dds coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Hajian B, Scocchera E, Shoen C, Krucinska J, Viswanathan K, G-Dayanandan N, Erlandsen H, Estrada A, Mikušová K, Korduláková J, Cynamon M, Wright D
Cell Chem Biol 26 781-791.e6 (2019)
PMID: 30930162

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-552327 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 159 amino acids
Theoretical weight: 17.66 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WNX1 (Residues: 3-161; Coverage: 99%)
Gene names: MTV002.28c, Rv2763c, dfrA, folA
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NDP 4 x NDP
4 bound ligands:
Ligand U75 4 x U75
Ligand ACT 1 x ACT
Ligand NA 1 x NA
Ligand GOL 5 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL14-1
Spacegroup: P1
Unit cell:
a: 59.204Å b: 60.804Å c: 60.723Å
α: 90.15° β: 89.94° γ: 90.02°
R-values:
R R work R free
0.182 0.182 0.206
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Multitargeting Compounds: A Promising Strategy to Overcome Multi-Drug Resistant Tuberculosis.
Stelitano et al. (2020)
3 more

2 mentions without citation

Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents.
Hajian et al. (2019)
1 more