› 7rgj

X-ray diffraction
1.44Å resolution

DfrA1 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223)

Released:
DOI: 10.2210/pdb7rgj/pdb
PDB entry 7rgj coloured by chain, front view.
PDB entry 7rgj coloured by chain, side view.
PDB entry 7rgj coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Krucinska J, Lombardo MN, Erlandsen H, Estrada A, Si D, Viswanathan K, Wright DL
OpenAccess logo Commun Biol 5 459 (2022)
PMID: 35562546

Function and Biology Details

Reaction catalysed: 
5,6,7,8-tetrahydrofolate + NADP(+) = 7,8-dihydrofolate + 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-132454 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase type 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 157 amino acids
Theoretical weight: 17.59 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00382 (Residues: 1-157; Coverage: 100%)
Gene name: dhfrI
Sequence domains: Dihydrofolate reductase

Ligands and Environments


Cofactor: Ligand NAP 2 x NAP
3 bound ligands:
Ligand CA 2 x CA
Ligand 8MU 2 x 8MU
Ligand 560 1 x 560
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL14-1
Spacegroup: P3121
Unit cell:
a: 72.279Å b: 72.279Å c: 120.148Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.2 0.198 0.227
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 citation in other articles

Unveiling the Efficacy of Sesquiterpenes from Marine Sponge Dactylospongia elegans in Inhibiting Dihydrofolate Reductase Using Docking and Molecular Dynamic Studies.
Omar et al. (2023)
1 more

1 mention without citation

Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Krucinska et al. (2022)