X-ray crystal structure at 1.70A resolution of human mitochondrial branched chain aminotransferase (bcatm) complexed with a 4-chloro-2- fluoro substituted pyrazolopyrimidinone compound and an internal aldimine linked plp cofactor.

Structure

x-ray diffraction · 2 distinct chains · 26% helix, 32% strand (DSSP).

Ligands and binding sites

• PLP · Pyridoxal-5'-phosphate · ligand · 2 copies · chains A, B
• 4W4 · 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile · ligand · 2 copies · chains A, B
• CL · Chloride ion · ion · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 17 copies · chains A, B
• GOL · Glycerol · additive · 2 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · chains B

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

Pockets

4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2405 Ų buried · 32 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 cofactor (pyridoxal phosphate Schiff base).

Compared structures

• 5BWX · X-ray crystal structure at 1.70A resolution of human mitochondrial branched chain… · the same entry in another collection · chain A against A, TM-score 1.00
• O15382 · AlphaFold monomer V2.0 prediction for branched-chain-amino-acid aminotransferase… · a predicted model of the same protein · chain A against A, TM-score 1.00

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 O15382
• Elsewhere: RCSB PDB 5BWX · PDBe 5BWX · UniProt O15382