› 7f3b

X-ray diffraction
2.81Å resolution

cocrystallization of Escherichia coli dihydrofolate reductase (DHFR) and its pyrrolo[3,2-f]quinazoline inhibitor.

Released:
DOI: 10.2210/pdb7f3b/pdb
Model geometry
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PDB entry 7f3b coloured by chain, front view.
PDB entry 7f3b coloured by chain, side view.
PDB entry 7f3b coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
The discovery of 1, 3-diamino-7H-pyrrol[3, 2-f]quinazoline compounds as potent antimicrobial antifolates.
Li Y, Ouyang Y, Wu H, Wang P, Huang Y, Li X, Chen H, Sun Y, Hu X, Wang X, Li G, Lu Y, Li C, Lu X, Pang J, Nie T, Sang X, Dong L, Dong W, Jiang J, Paterson IC, Yang X, Hong W, Wang H, You X
Eur J Med Chem 228 113979 (2022)
PMID: 34802838

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-142189 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chain: A
Molecule details ›
Chain: A
Length: 165 amino acids
Theoretical weight: 18.85 KDa
Source organism: Escherichia coli K-12
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'
UniProt:
  • Canonical: P0ABQ4 (Residues: 1-159; Coverage: 100%)
Gene names: JW0047, b0048, folA, tmrA
Sequence domains: Dihydrofolate reductase

Ligands and Environments

2 bound ligands:
Ligand D4C 1 x D4C
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SSRF BEAMLINE BL17U1
Spacegroup: P6122
Unit cell:
a: 64.193Å b: 64.193Å c: 215.253Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.221 0.215 0.273
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

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Citations

1 review citation

A review of current antibiotic resistance and promising antibiotics with novel modes of action to combat antibiotic resistance.
Chen et al. (2023)
1 other article

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