Advances in GPCR Modeling Evaluated by the GPCR Dock 2013 Assessment: Meeting New Challenges
| Autor: | Camillo Rosano, Jie Xia, David Rodriguez, Manuel Pastor, Stefano Moro, Ajit Jadhav, Balaji Selvam, Sebastien Fiorucci, Ingebrigt Sylte, Serge Antonczak, Vsevolod Katritch, Serdar Durdagi, Ki Chul Park, Gerard Van Westen, Henri Xhaard, Raymond Stevens, Jiye Shi, Philip Biggin, Davide Sabbadin, SHUGUANG YUAN, Slawomir Filipek, David Gloriam, Antonella Ciancetta, Marek Bajda, Supriyo Bhattacharya, Hahnbeom Park, Jens Carlsson, Aleksandrs Gutcaits, Bartosz Trzaskowski, Jianyi Yang, William Pitt, Dorota Latek, Liliana Halip, Elizabeth Nguyen, Irina Kufareva, Noel Southall, Joaquin Ambia, Woong-Hee Shin, Jana Selent, Uddhavesh Sonavane, Marco Ponassi, Julien Diharce, Jose Manuel Perez-Aguilar, Nicos Petasis, Sergei Grudinin |
|---|---|
| Přispěvatelé: | Skaggs School of Pharmacy and Pharmaceutical Sciences [San Diego], University of California [San Diego] (UC San Diego), University of California-University of California, Department of Molecular Biology [San Diego], The Scripps Research Institute [La Jolla], University of California-University of California-University of California [San Diego] (UC San Diego), Algorithms for Modeling and Simulation of Nanosystems (NANO-D), Inria Grenoble - Rhône-Alpes, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-Laboratoire Jean Kuntzmann (LJK), Centre National de la Recherche Scientifique (CNRS)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Université Joseph Fourier - Grenoble 1 (UJF)-Université Pierre Mendès France - Grenoble 2 (UPMF)-Centre National de la Recherche Scientifique (CNRS)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Université Joseph Fourier - Grenoble 1 (UJF)-Université Pierre Mendès France - Grenoble 2 (UPMF), Institut de Chimie de Nice (ICN), Université Nice Sophia Antipolis (... - 2019) (UNS), COMUE Université Côte d'Azur (2015 - 2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015 - 2019) (COMUE UCA)-Centre National de la Recherche Scientifique (CNRS)-Université Côte d'Azur (UCA), University of California (UC)-University of California (UC), The Scripps Research Institute [La Jolla, San Diego], Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Laboratoire Jean Kuntzmann (LJK ), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Institut National de Recherche en Informatique et en Automatique (Inria)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]) |
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
Models
Molecular Protein Conformation Bioinformatics 01 natural sciences Molecular Docking Simulation Receptors G-Protein-Coupled Protein structure Ligand docking Models Structural Biology Receptors 0303 health sciences Crystallography [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry Molecular Biology/Structural Biology [q-bio.BM] Homology modeling Biological Sciences [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry Molecular Biology/Biomolecules [q-bio.BM] Smoothened Receptor Structure-based drug discovery Protein Binding Serotonin 1.1 Normal biological development and functioning Allosteric regulation Biophysics Computational biology Biology 010402 general chemistry Article G-Protein-Coupled 03 medical and health sciences Underpinning research Information and Computing Sciences DOCK Structure prediction Humans Molecular Biology 030304 developmental biology G protein-coupled receptor Conformational sampling Pharmacology Participants of GPCR Dock 2013 Binding Sites Molecular [INFO.INFO-MO]Computer Science [cs]/Modeling and Simulation 0104 chemical sciences Docking (molecular) Receptors Serotonin Chemical Sciences G-protein coupled receptor [SDV.SP.PHARMA]Life Sciences [q-bio]/Pharmaceutical sciences/Pharmacology Generic health relevance [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM] |
| Zdroj: | Structure Structure, Elsevier (Cell Press), 2014, 22 (8), pp.1120-1139. ⟨10.1016/j.str.2014.06.012⟩ Structure Fold Design Structure, 2014, 22 (8), pp.1120-1139. ⟨10.1016/j.str.2014.06.012⟩ Structure (London, England : 1993), vol 22, iss 8 |
| ISSN: | 0969-2126 |
| DOI: | 10.1016/j.str.2014.06.012 |
| Popis: | International audience; 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|