Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: Meeting new challenges

Irina Kufareva, Vsevolod Katritch, Participants of GPCR Dock 2013, Raymond C Stevens, Ruben Abagyan

Research output: Contribution to journalArticlepeer-review

126 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)1120-1139
Number of pages20
JournalStructure
Volume22
Issue number8
Early online date24 Jul 2014
DOIs
Publication statusPublished - 05 Aug 2014

Bibliographical note

Copyright © 2014 Elsevier Ltd. All rights reserved.

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