Crystal structure of dihydrofolate reductase from mycobacterium tuberculosis bound to NADP and sddc inhibitor sddc-1235 (enantiomer)

Structure

x-ray diffraction · 1 distinct chain · 20% helix, 31% strand (DSSP).

Ligands and binding sites

• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
• I6J · (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid · ligand · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · chains A
• FMT · Formic acid · 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

• 5SD1 · Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to… · the same entry in another collection · chain A against A, TM-score 1.00
• P9WNX1 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P9WNX1) · a predicted model of the same protein · chain A against A, TM-score 0.94

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 P9WNX1
• Elsewhere: RCSB PDB 5SD1 · PDBe 5SD1 · UniProt P9WNX1