Structure of dihydrofolate reductase from mycobacterium tuberculosis in complex with NADPH and pemetrexed

Structure

x-ray diffraction · 1 distinct chain · 21% helix, 33% strand (DSSP).

Ligands and binding sites

• NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
• LYA · 2-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)-ethyl]-benzoylamino}-pentanedioic acid · ligand · 2 copies · chains A, B
• CO · Cobalt (II) ion · metal · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 4 copies · chains A, B

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

Pockets

3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 910 Ų buried · 7 hydrogen bonds · protein-protein

Compared structures

• 6NNC · Structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with… · 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 B 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 P9WNX1
• Elsewhere: RCSB PDB 6NNC · PDBe 6NNC · UniProt P9WNX1