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TitleThe versatile binding landscape of the TAAR1 pocket for LSD and other antipsychotic drug molecules.
Journal, issue, pagesCell Rep, Vol. 43, Issue 7, Page 114505, Year 2024
Publish dateJul 23, 2024
AuthorsKexin Jiang / You Zheng / Liting Zeng / Ling Wang / Fei Li / Jun Pu / Yingli Lu / Suwen Zhao / Fei Xu /
PubMed AbstractIncreasing global concerns about psychoactive substance addiction and psychotic disorders highlight the need for comprehensive research into the structure-function relationship governing ligand ...Increasing global concerns about psychoactive substance addiction and psychotic disorders highlight the need for comprehensive research into the structure-function relationship governing ligand recognition between these substances and their receptors in the brain. Recent studies indicate the significant involvement of trace amine-associated receptor 1 (TAAR1) in the signaling regulation of the hallucinogen lysergic acid diethylamide (LSD) and other antipsychotic drugs. This study presents structures of the TAAR1-Gs protein complex recognizing LSD, which exhibits a polypharmacological profile, and the partial agonist RO5263397, which is a drug candidate for schizophrenia and addiction. Moreover, we elucidate the cross-species recognition and partial activation mechanism for TAAR1, which holds promising implications from a drug discovery perspective. Through mutagenesis, functional studies, and molecular dynamics (MD) simulations, we provide a comprehensive understanding of a versatile TAAR1 pocket in recognizing various ligands as well as in the ligand-free state, underpinning the structural basis of its high adaptability. These findings offer valuable insights for the design of antipsychotic drugs.
External linksCell Rep / PubMed:39002128
MethodsEM (single particle)
Resolution2.8 - 3.14 Å
Structure data

60417

8zsj

EMDB-60417, PDB-8zsj:
Cryo-EM structure of the apo hTAAR1-Gs complex
Method: EM (single particle) / Resolution: 2.8 Å

60423

8zsp

EMDB-60423, PDB-8zsp:
Cryo-EM structure of the LSD-bound hTAAR1-Gs complex
Method: EM (single particle) / Resolution: 3.14 Å

60426

8zss

EMDB-60426, PDB-8zss:
Cryo-EM structure of the RO5263397-bound hTAAR1-Gs complex
Method: EM (single particle) / Resolution: 3.07 Å

60427

8zsv

EMDB-60427, PDB-8zsv:
Cryo-EM structure of the RO5263397-bound mTAAR1-Gs complex
Method: EM (single particle) / Resolution: 2.96 Å

Chemicals

ChemComp-CLR:
CHOLESTEROL

ChemComp-HOH:
WATER

ChemComp-7LD:
(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide

PDB-1d8x:
CRYSTAL STRUCTURE OF DNA SHEARED TANDEM G A BASE PAIRS

Source
  • homo sapiens (human)
  • lama glama (llama)
  • mus musculus (house mouse)
  • escherichia coli (E. coli)
KeywordsMEMBRANE PROTEIN/IMMUNE SYSTEM / GPCR / TAAR1 / Cryo-EM / MEMBRANE PROTEIN-IMMUNE SYSTEM complex

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