Skip to Main content Skip to Navigation
Journal articles

Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges

Abstract : Despite tremendous successes of GPCR crystallography, the receptors with available structures represent only a small fraction of human GPCRs. An important role of the modeling community is to maximize structural insights for the remaining receptors and complexes. 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. Forty-four 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 they correctly predicted protein fold for distant homology targets. Predictions of long loops and GPCR activation states remain unsolved problems.
Complete list of metadatas
Contributor : Sébastien Fiorucci <>
Submitted on : Thursday, April 16, 2020 - 7:41:44 PM
Last modification on : Tuesday, May 26, 2020 - 6:50:54 PM

Links full text




Irina Kufareva, Vsevolod Katritch, Sébastien Fiorucci, Raymond C Stevens, Ruben Abagyan. Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges. Structure, Elsevier (Cell Press), 2014, 22 (8), pp.1120-1139. ⟨10.1016/j.str.2014.06.012⟩. ⟨hal-02545218⟩



Record views