Crystal structure of the neurokinin 1 receptor in complex with the small molecule antagonist aprepitant

Structure

x-ray diffraction · 1 distinct chain · 67% helix, 8% strand (DSSP).

Ligands and binding sites

• OLA · Oleic acid · ligand · 17 copies · chains A
• GBQ · 5-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl) morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one · ligand · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 3 copies · chains A
• CIT · Citric acid · additive · chains A

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

Pockets

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

Modifications

Observed in the structure: 2 modified, 1 disulfide (alkylation, disulfide).

Compared structures

• 6HLO · Crystal structure of the Neurokinin 1 receptor in complex with the small molecule… · the same entry in another collection · chain A against A, TM-score 1.00
• P25103 · AlphaFold monomer V2.0 prediction for substance-P receptor (P25103) · a predicted model of the same protein · chain A against A, TM-score 0.61

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 P25103
• Every structure of UniProt Q9V2J8
• Elsewhere: RCSB PDB 6HLO · PDBe 6HLO · UniProt P25103 · UniProt Q9V2J8