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TitleStructural basis of Δ-THC analog activity at the Cannabinoid 1 receptor.
Journal, issue, pagesRes Sq, Year 2024
Publish dateMay 21, 2024
AuthorsDavid Gloriam / Thor Thorsen / Yashraj Kulkarni / David Sykes / Andreas Bøggild / Taner Drace / Pattarin Hompluem / Christos Iliopoulos-Tsoutsouvas / Spyros Nikas / Henrik Daver / Alexandros Makriyannis / Poul Nissen / Michael Gajhede / Dmitry Veprintsev / Thomas Boesen / Jette Kastrup
PubMed AbstractΔ-tetrahydrocannabinol (THC) is the principal psychoactive compound derived from the cannabis plant Cannabis sativa and approved for emetic conditions, appetite stimulation and sleep apnea relief. ...Δ-tetrahydrocannabinol (THC) is the principal psychoactive compound derived from the cannabis plant Cannabis sativa and approved for emetic conditions, appetite stimulation and sleep apnea relief. THC's psychoactive actions are mediated primarily by the cannabinoid receptor CB. Here, we determine the cryo-EM structure of HU210, a THC analog and widely used tool compound, bound to CB and its primary transducer, G. We leverage this structure for docking and 1,000 ns molecular dynamics simulations of THC and 10 structural analogs delineating their spatiotemporal interactions at the molecular level. Furthermore, we pharmacologically profile their recruitment of G and β-arrestins and reversibility of binding from an active complex. By combining detailed CB structural information with molecular models and signaling data we uncover the differential spatiotemporal interactions these ligands make to receptors governing potency, efficacy, bias and kinetics. This may help explain the actions of abused substances, advance fundamental receptor activation studies and design better medicines.
External linksRes Sq / PubMed:38826401 / PubMed Central
MethodsEM (single particle)
Resolution2.9 Å
Structure data

19929

9erx

EMDB-19929, PDB-9erx:
Structural basis of D9-THC analog activity at the Cannabinoid 1 receptor
Method: EM (single particle) / Resolution: 2.9 Å

Chemicals

PDB-1h66:
CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE CO WITH 2,5-diaziridinyl-3-hydroxyl-6-methyl-1,4-benzoquinone

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
KeywordsMEMBRANE PROTEIN / GPCR / Cannabinoid receptor 1 / THC analog complex

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