Perferential selection of isomer binding from chiral mixtures: alternate binding modes observed for the E- and Z-isomers of a series of 5-substituted 2,4-DIAMINOFURO[2,3-D]PYRIMIDINES as ternary complexes with NADPH and human dihydrofolate reductase

Structure

x-ray diffraction · 1 distinct chain · 20% helix, 33% strand (DSSP).

Ligands and binding sites

• NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
• D2D · 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine · ligand · chains A
• SO4 · Sulfate ion · ion · 4 copies · 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

• 3NXR · Perferential Selection of Isomer Binding from Chiral Mixtures: Alternate Binding Modes… · the same entry in another collection · chain A against A, TM-score 1.00
• P00374 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P00374) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P00374
• Elsewhere: RCSB PDB 3NXR · PDBe 3NXR · UniProt P00374