Tranylcypromine-inhibited human monoamine oxidase B ILE199ALA mutant in complex with 2-(2-benzofuranyl)-2-imidazoline

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 19% strand (DSSP).

Ligands and binding sites

• 3PL · 3-phenylpropanal · ligand · 2 copies · chains A, B
• XCG · 2-(2-benzofuranyl)-2-imidazoline · ligand · 2 copies · chains A, B
• FA8 · [[(2R,3S,4S)-5-[(4AS)-7,8-dimethyl-2,4-dioxo-4A,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate · ligand · chains A, B
• FAD · Flavin-adenine dinucleotide · ligand · chains A, B

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

Pockets

12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2114 Ų buried · 42 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 cofactor, 1 covalent (flavinylation, covalent ligand).

Compared structures

• 2XFO · tranylcypromine-inhibited human monoamine oxidase B Ile199Ala mutant in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• P27338 · AlphaFold monomer V2.0 prediction for amine oxidase [flavin- containing] B (P27338) · a predicted model of the same protein · chain B 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 P27338
• Elsewhere: RCSB PDB 2XFO · PDBe 2XFO · UniProt P27338