PoreWalker: a novel tool for the identification and characterization of channels in transmembrane proteins from their three-dimensional structure.
Transmembrane channel proteins play pivotal roles in maintaining the homeostasis and responsiveness of cells and the cross-membrane electrochemical gradient by mediating the transport of ions and molecules through biological membranes. Therefore, computational methods which, given a set of 3D coordi...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Public Library of Science (PLoS)
2009-07-01
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| Series: | PLoS Computational Biology |
| Online Access: | http://europepmc.org/articles/PMC2704872?pdf=render |
| _version_ | 1828235615482675200 |
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| author | Marialuisa Pellegrini-Calace Tim Maiwald Janet M Thornton |
| author_facet | Marialuisa Pellegrini-Calace Tim Maiwald Janet M Thornton |
| author_sort | Marialuisa Pellegrini-Calace |
| collection | DOAJ |
| description | Transmembrane channel proteins play pivotal roles in maintaining the homeostasis and responsiveness of cells and the cross-membrane electrochemical gradient by mediating the transport of ions and molecules through biological membranes. Therefore, computational methods which, given a set of 3D coordinates, can automatically identify and describe channels in transmembrane proteins are key tools to provide insights into how they function.Herein we present PoreWalker, a fully automated method, which detects and fully characterises channels in transmembrane proteins from their 3D structures. A stepwise procedure is followed in which the pore centre and pore axis are first identified and optimised using geometric criteria, and then the biggest and longest cavity through the channel is detected. Finally, pore features, including diameter profiles, pore-lining residues, size, shape and regularity of the pore are calculated, providing a quantitative and visual characterization of the channel. To illustrate the use of this tool, the method was applied to several structures of transmembrane channel proteins and was able to identify shape/size/residue features representative of specific channel families. The software is available as a web-based resource at http://www.ebi.ac.uk/thornton-srv/software/PoreWalker/. |
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| format | Article |
| id | doaj.art-ad18900cb9ce46fb929f70f8b418a3ca |
| institution | Directory Open Access Journal |
| issn | 1553-734X 1553-7358 |
| language | English |
| last_indexed | 2024-04-12T20:18:27Z |
| publishDate | 2009-07-01 |
| publisher | Public Library of Science (PLoS) |
| record_format | Article |
| series | PLoS Computational Biology |
| spelling | doaj.art-ad18900cb9ce46fb929f70f8b418a3ca2022-12-22T03:18:04ZengPublic Library of Science (PLoS)PLoS Computational Biology1553-734X1553-73582009-07-0157e100044010.1371/journal.pcbi.1000440PoreWalker: a novel tool for the identification and characterization of channels in transmembrane proteins from their three-dimensional structure.Marialuisa Pellegrini-CalaceTim MaiwaldJanet M ThorntonTransmembrane channel proteins play pivotal roles in maintaining the homeostasis and responsiveness of cells and the cross-membrane electrochemical gradient by mediating the transport of ions and molecules through biological membranes. Therefore, computational methods which, given a set of 3D coordinates, can automatically identify and describe channels in transmembrane proteins are key tools to provide insights into how they function.Herein we present PoreWalker, a fully automated method, which detects and fully characterises channels in transmembrane proteins from their 3D structures. A stepwise procedure is followed in which the pore centre and pore axis are first identified and optimised using geometric criteria, and then the biggest and longest cavity through the channel is detected. Finally, pore features, including diameter profiles, pore-lining residues, size, shape and regularity of the pore are calculated, providing a quantitative and visual characterization of the channel. To illustrate the use of this tool, the method was applied to several structures of transmembrane channel proteins and was able to identify shape/size/residue features representative of specific channel families. The software is available as a web-based resource at http://www.ebi.ac.uk/thornton-srv/software/PoreWalker/.http://europepmc.org/articles/PMC2704872?pdf=render |
| spellingShingle | Marialuisa Pellegrini-Calace Tim Maiwald Janet M Thornton PoreWalker: a novel tool for the identification and characterization of channels in transmembrane proteins from their three-dimensional structure. PLoS Computational Biology |
| title | PoreWalker: a novel tool for the identification and characterization of channels in transmembrane proteins from their three-dimensional structure. |
| title_full | PoreWalker: a novel tool for the identification and characterization of channels in transmembrane proteins from their three-dimensional structure. |
| title_fullStr | PoreWalker: a novel tool for the identification and characterization of channels in transmembrane proteins from their three-dimensional structure. |
| title_full_unstemmed | PoreWalker: a novel tool for the identification and characterization of channels in transmembrane proteins from their three-dimensional structure. |
| title_short | PoreWalker: a novel tool for the identification and characterization of channels in transmembrane proteins from their three-dimensional structure. |
| title_sort | porewalker a novel tool for the identification and characterization of channels in transmembrane proteins from their three dimensional structure |
| url | http://europepmc.org/articles/PMC2704872?pdf=render |
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