HomolWat : a web server tool to incorporate 'homologous' water molecules into GPCR structures
Mayol, Eduardo ![ORCID Identifier](/img/uab/orcid.ico)
(Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública)
García Recio, Ädrian ![ORCID Identifier](/img/uab/orcid.ico)
(Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública)
Tiemann, Johanna K. S. ![ORCID Identifier](/img/uab/orcid.ico)
(Medical University Leipzig. Institute of Medical Physics and Biophysics)
Hildebrand, Peter W. ![ORCID Identifier](/img/uab/orcid.ico)
(Medical University Leipzig. Institute of Medical Physics and Biophysics)
Guixà González, Ramon ![ORCID Identifier](/img/uab/orcid.ico)
(Paul Scherrer Institute. Laboratory of Biomolecular Research)
Olivella, Mireia ![ORCID Identifier](/img/uab/orcid.ico)
(Universitat de Vic - Universitat Central de Catalunya. Departament de Biociències)
Cordomí Montoya, Arnau
(Universitat Autònoma de Barcelona. Departament de Pediatria, Obstetrícia i Ginecologia i Medicina Preventiva i Salut Pública)
Date: |
2020 |
Abstract: |
Internal water molecules play an essential role in the structure and function of membrane proteins including G protein-coupled receptors (GPCRs). However, technical limitations severely influence the number and certainty of observed water molecules in 3D structures. This may compromise the accuracy of further structural studies such as docking calculations or molecular dynamics simulations. Here we present HomolWat, a web application for incorporating water molecules into GPCR structures by using template-based modelling of homologous water molecules obtained from high-resolution structures. While there are various tools available to predict the positions of internal waters using energy-based methods, the approach of borrowing lacking water molecules from homologous GPCR structures makes HomolWat unique. The tool can incorporate water molecules into a protein structure in about a minute with around 85% of water recovery. The web server is freely available at. |
Grants: |
Ministerio de Economía y Competitividad SAF2015-74627-JIN Ministerio de Economía y Competitividad SAF2016-77830-R
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Rights: |
Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original. ![Creative Commons](/img/licenses/by.ico) |
Language: |
Anglès |
Document: |
Article ; recerca ; Versió publicada |
Published in: |
Nucleic acids research, Vol. 48 (june 2020) , p. W54-W59, ISSN 1362-4962 |
DOI: 10.1093/nar/gkaa440
PMID: 32484557
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Record created 2020-07-13, last modified 2023-10-01