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iCn3D Intro Tutorial D: Modeling Psychoactive Drugs in Target Proteins

Last updated

Jan 9, 2025
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- iCn3D Intro Tutorial C: Finding Pockets in Proteins
- iCn3D Skill: Aligning two structures

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Use iCn3D to model the binding of one of the psychoactive/analgesic drug to their receptor (either the 5HT or cannabinoid receptor). Paste the final model in the space shown.

Serotonin (5-hydroxytryptamine) receptors

5-HTreceptors are indirectly involved in the mechanism of action of antidepressant drugs. Most antidepressant drugs like Prozac increase the concentration of 5-HT in the extracellular brain synapse by inhibiting its reuptake into neurons. Prozac doesn’t bind to the 5HT receptor but to a membrane protein that removes 5HT from synaptic region.

There are 7 types of 5HT receptors and each has different biochemical effects

Different drugs target different 5HT receptors.

Let’s focus drugs that target 5-HT_2A act as antidepressants, but also lead to hallucination.

Serotonin (5HT) 2A receptor: These molecules bind to it.

serotonin (5HT), the physiological agonist, 7WC4 (does not cause hallucinations)
psilocin, 7WC5 , hallucinogenic, a metabolite of psilocibin)
LSD, 7WC6, hallucinogenic
lisuride, 7WC7, non-hallucinogenic
IHCH-7086, nonhallucinogenic

THC and CBD receptors

These molecules bind to them.

Human CB1 in complex with agonist AM11542 (5XRA)
class A GPCR Cannabinoid Receptor-Gi Complex Structure with bound agonist (6KPF) - The agonist is AM12033, which is similar to AM11542
CBD-bound full-length rat TRPV2 in nanodiscs (6U88)

Your model:

PDB ID:

"DRUG”

RECEPTOR:

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