Staphylococcus aureus dihydrofolate reductase complexed with beta- NADPH, cyclic alpha-NADPH anomer and 3'-(3-(2,4-diamino-6- ethylpyrimidin-5-YL)PROP-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4- carboxylic acid (UCP1106)

Structure

x-ray diffraction · 1 distinct chain · 20% helix, 36% strand (DSSP).

Ligands and binding sites

• U06 · 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid · ligand · chains X
• XNP · Tricyclic NADPH · ligand · chains X
• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains X

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

• 5IST · Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic… · the same entry in another collection · chain X against X, TM-score 1.00
• P0A017 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P0A017) · a predicted model of the same protein · chain X against A, TM-score 0.99

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 5IST · PDBe 5IST · UniProt P0A017