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

Structure

x-ray diffraction · 1 distinct chain · 19% helix, 36% strand (DSSP).

Ligands and binding sites

• R0Y · (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one · ligand · chains A
• OWM · (2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2, 3-dimethoxyphenyl}prop-2-en-1-one · ligand · chains A
• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
• GOL · Glycerol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 6PRB · S. aureus dihydrofolate reductase co-crystallized with… · the same entry in another collection · chain A against A, TM-score 1.00
• P0A017 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P0A017) · a predicted model of the same protein · chain A against A, TM-score 0.97

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P0A017
• Elsewhere: RCSB PDB 6PRB · PDBe 6PRB · UniProt P0A017