Structure, 2014, submitted

Summary

The community-wide GPCR Dock assessment was established to stimulate and monitor the progress in molecular modeling and ligand docking for GPCRs. The four targets in the present third assessment round presented new and diverse challenges for modelers, including prediction of allosteric ligand interaction and activation states in 5-hydroxytryptamine receptors 1B and 2B, and modeling by extremely distant homology for smoothened receptor. 44 modeling groups participated in the assessment. State-of-the-art modeling approaches achieved close-to-experimental accuracy for small rigid orthosteric ligands and models built by close homology, and correctly predicted protein fold for distant homology targets. Predictions of long loop and GPCR activation states remain unsolved problems.

5HT1B/ergotamine

A bitopic (orthosteric/allosteric) small molecule agonist in a pocket with closely homologous template structures available

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5HT2B/ergotamine

A bitopic (orthosteric/allosteric) arrestin-biased agonist in a pocket with closely homologous template structures available

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SMO/LY-2940680

A small molecule antagonist in a pocket with only extremely distant templates available

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SMO/SANT-1

A small molecule antagonist in a pocket with only extremely distant templates available

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