Mycobacterium tuberculosis dihydrofolate reductase in complex with 4- (3,4-dihydro-2H-BENZO[B][1,4]DIOXEPIN-7-yl)-4-oxobutanoic ACID(FRAGMENT 16)

Structure

x-ray diffraction · 1 distinct chain · 19% helix, 35% strand (DSSP).

Ligands and binding sites

• RKY · 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid · ligand · 3 copies · chains A, B
• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
• CO · Cobalt (II) ion · metal · 2 copies · chains A, B
• PO4 · Phosphate ion · ion · 3 copies · chains A, B
• GOL · Glycerol · additive · 2 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 · 872 Ų buried · 11 hydrogen bonds · protein-protein

Compared structures

• 6VSF · Mycobacterium tuberculosis dihydrofolate reductase 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 6VSF · PDBe 6VSF · UniProt P9WNX1