Crystal structure of 5-HT2AR in complex with zotepine

Structure

x-ray diffraction · 2 distinct chains · 84% helix, 1% strand (DSSP).

Ligands and binding sites

• ZOT · 2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine · ligand · 2 copies · chains A, B
• CLR · Cholesterol · ligand · 2 copies · chains A, B
• PLM · Palmitic acid · ligand · chains A, B
• A6L · 2,3-dihydroxypropyl (9Z)-octadec-9-enoate · ligand · chains A, B
• ZN · Zinc ion · metal · chains A
• 1PE · Pentaethylene glycol · additive · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 221 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide, 1 lipid (disulfide, palmitoylation).

Compared structures

• 6A94 · Crystal structure of 5-HT2AR in complex with zotepine · 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 B 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 0.26

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 6A94 · PDBe 6A94 · UniProt P28223 · UniProt P0ABE7