Mycobacterium tuberculosis 3-hydroxyisobutyrate dehydrogenase (mthibadh) + NAD + 3-hydroxy propionate (3-hp)

Structure

x-ray diffraction · 2 distinct chains · 55% helix, 14% strand (DSSP).

Ligands and binding sites

• 9ON · (2~{S})-2-methylpentanedioic acid · ligand · 2 copies · chains A, B
• AKR · Acrylic acid · ligand · chains A
• NAD · Nicotinamide-adenine-dinucleotide · ligand · chains B
• 3OH · 3-hydroxy-propanoic acid · ligand · 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, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2275 Ų buried · 21 hydrogen bonds · protein-protein

Compared structures

• 5Y8O · Mycobacterium tuberculosis 3-Hydroxyisobutyrate dehydrogenase (MtHIBADH) + NAD +… · the same entry in another collection · chain A against A, TM-score 1.00
• P9WNY5 · AlphaFold monomer V2.0 prediction for probable 3-hydroxyisobutyrate dehydrogenase (P9WNY5) · a predicted model of the same protein · chain B against A, TM-score 0.97

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 P9WNY5
• Elsewhere: RCSB PDB 5Y8O · PDBe 5Y8O · UniProt P9WNY5