Crystal structure of 5-HT2AR in complex with aripiprazole

Structure

x-ray diffraction · 1 distinct chain · 85% helix, 1% strand (DSSP).

Ligands and binding sites

• CLR · Cholesterol · ligand · 3 copies · chains A
• 9SC · 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one · ligand · chains A
• MG · Magnesium ion · metal · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 4 copies · chains A
• 1PE · Pentaethylene glycol · additive · chains A

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

Pockets

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

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 7VOE · Crystal structure of 5-HT2AR in complex with aripiprazole · the same entry in another collection · chain A against A, TM-score 1.00
• P28223 · AlphaFold monomer V2.0 prediction for 5-hydroxytryptamine receptor 2A (P28223) · a predicted model of the same protein · chain A against A, TM-score 0.86
• P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.25

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 P28223
• Every structure of UniProt P0ABE7
• Elsewhere: RCSB PDB 7VOE · PDBe 7VOE · UniProt P28223 · UniProt P0ABE7