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

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).

Ligands and binding sites

• 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 · 2 copies · chains A, B
• 3PL · 3-phenylpropanal · ligand · 2 copies · chains A, B
• XCG · 2-(2-benzofuranyl)-2-imidazoline · ligand · 2 copies · chains A, B
• C15 · N-dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate · ligand · 2 copies · chains A, B

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

Pockets

16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2104 Ų buried · 35 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 covalent (covalent ligand).

Compared structures

• 2XCG · Tranylcypromine-inhibited human monoamine oxidase B in complex with 2… · 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 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 P27338
• Elsewhere: RCSB PDB 2XCG · PDBe 2XCG · UniProt P27338