› 6prb

X-ray diffraction
2Å resolution

S. aureus dihydrofolate reductase co-crystallized with cyclopropyl-dimethyoxydihydropthalazine inhibitor and NADP(H)

Released:
DOI: 10.2210/pdb6prb/pdb
Model geometry
Fit model/data
PDB entry 6prb coloured by chain, front view.
PDB entry 6prb coloured by chain, side view.
PDB entry 6prb coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Inhibitor design to target a unique feature in the folate pocket of Staphylococcus aureus dihydrofolate reductase.
Muddala NP, White JC, Nammalwar B, Pratt I, Thomas LM, Bunce RA, Berlin KD, Bourne CR
Eur J Med Chem 200 112412 (2020)
PMID: 32502861

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-140887 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chain: A
Molecule details ›
Chain: A
Length: 162 amino acids
Theoretical weight: 18.61 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli
UniProt:
  • Canonical: P0A017 (Residues: 2-159; Coverage: 99%)
Gene name: folA
Sequence domains: Dihydrofolate reductase

Ligands and Environments


Cofactor: Ligand NAP 1 x NAP
3 bound ligands:
Ligand R0Y 1 x R0Y
Ligand OWM 1 x OWM
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P6122
Unit cell:
a: 79.09Å b: 79.09Å c: 105.652Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.192 0.187 0.238
Expression system: Escherichia coli

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Citations

1 mention without citation

Determination of the Near-Atomic Structure of Non-Purified Oligomeric E. coli Proteins.
Pichkur et al. (2021)