ChannelsDB 2.0: a comprehensive database of protein tunnels and pores in AlphaFold era

. 2024 Jan 05 ; 52 (D1) : D413-D418.

Jazyk angličtina Země Velká Británie, Anglie Médium print

Typ dokumentu časopisecké články

Perzistentní odkaz   https://www.medvik.cz/link/pmid37956324

Grantová podpora
LM2023055 ELIXIR CZ and RECETOX RI
IGA_PrF_2023_018 Palacky University Olomouc
22-30571M Czech Republic JuniorStar
LX22NPO5102 National Institute for Cancer Research
European Union-Next Generation EU

ChannelsDB 2.0 is an updated database providing structural information about the position, geometry and physicochemical properties of protein channels-tunnels and pores-within deposited biomacromolecular structures from PDB and AlphaFoldDB databases. The newly deposited information originated from several sources. Firstly, we included data calculated using a popular CAVER tool to complement the data obtained using original MOLE tool for detection and analysis of protein tunnels and pores. Secondly, we added tunnels starting from cofactors within the AlphaFill database to enlarge the scope of the database to protein models based on Uniprot. This has enlarged available channel annotations ∼4.6 times as of 1 September 2023. The database stores information about geometrical features, e.g. length and radius, and physico-chemical properties based on channel-lining amino acids. The stored data are interlinked with the available UniProt mutation annotation data. ChannelsDB 2.0 provides an excellent resource for deep analysis of the role of biomacromolecular tunnels and pores. The database is available free of charge: https://channelsdb2.biodata.ceitec.cz.

Zobrazit více v PubMed

Burley S.K., Bhikadiya C., Bi C., Bittrich S., Chen L., Crichlow G.V., Christie C.H., Dalenberg K., Di Costanzo L., Duarte J.M.et al. .. RCSB Protein Data Bank: powerful new tools for exploring 3D structures of biological macromolecules for basic and applied research and education in fundamental biology, biomedicine, biotechnology, bioengineering and energy sciences. Nucleic Acids Res. 2021; 49:D437–D451. PubMed PMC

Armstrong D.R., Berrisford J.M., Conroy M.J., Gutmanas A., Anyango S., Choudhary P., Clark A.R., Dana J.M., Deshpande M., Dunlop R.et al. .. PDBe: improved findability of macromolecular structure data in the PDB. Nucleic Acids Res. 2020; 48:D335–D343. PubMed PMC

Jumper J., Evans R., Pritzel A., Green T., Figurnov M., Ronneberger O., Tunyasuvunakool K., Bates R., Žídek A., Potapenko A.et al. .. Highly accurate protein structure prediction with AlphaFold. Nature. 2021; 596:583–589. PubMed PMC

Varadi M., Anyango S., Deshpande M., Nair S., Natassia C., Yordanova G., Yuan D., Stroe O., Wood G., Laydon A.et al. .. AlphaFold Protein Structure Database: massively expanding the structural coverage of protein-sequence space with high-accuracy models. Nucleic Acids Res. 2022; 50:D439–D444. PubMed PMC

Berka K., Hanák O., Sehnal D., Banáš P., Navrátilová V., Jaiswal D., Ionescu C.-M., Svobodová Vařeková R., Koča J., Otyepka M. MOLEonline 2.0: interactive web-based analysis of biomacromolecular channels. Nucleic Acids Res. 2012; 40:W222–W227. PubMed PMC

Pravda L., Sehnal D., Toušek D., Navrátilová V., Bazgier V., Berka K., Svobodová Vařeková R., Koča J., Otyepka M.. MOLEonline: a web-based tool for analyzing channels, tunnels and pores (2018 update). Nucleic Acids Res. 2018; 46:W368–W373. PubMed PMC

Chovancova E., Pavelka A., Benes P., Strnad O., Brezovsky J., Kozlikova B., Gora A., Sustr V., Klvana M., Medek P.et al. .. CAVER 3.0: a tool for the analysis of transport pathways in dynamic protein structures. PLoS Comput. Biol. 2012; 8:e1002708. PubMed PMC

Stourac J., Vavra O., Kokkonen P., Filipovic J., Pinto G., Brezovsky J., Damborsky J., Bednar D.. Caver Web 1.0: identification of tunnels and channels in proteins and analysis of ligand transport. Nucleic Acids Res. 2019; 47:W414–W422. PubMed PMC

Pravda L., Sehnal D., Svobodová Vařeková R., Navrátilová V., Toušek D., Berka K., Otyepka M., Koča J.. ChannelsDB: database of biomacromolecular tunnels and pores. Nucleic Acids Res. 2018; 46:D399–D405. PubMed PMC

Vavra O., Tyzack J., Haddadi F., Stourac J., Damborsky J., Mazurenko S., Thornton J., Bednar D.. Large-scale annotation of biochemically relevant pockets and tunnels in cognate enzyme-ligand complexes bioinformatics. 2023; bioRxiv doi:30 March 2023, preprint: not peer reviewed10.1101/2023.03.29.534735. PubMed DOI PMC

Tyzack J.D., Fernando L., Ribeiro A.J.M., Borkakoti N., Thornton J.M.. Ranking enzyme structures in the PDB by bound ligand similarity to biological substrates. Structure. 2018; 26:565–571. PubMed PMC

Hekkelman M.L., De Vries I., Joosten R.P., Perrakis A.. AlphaFill: enriching AlphaFold models with ligands and cofactors. Nat. Methods. 2023; 20:205–213. PubMed PMC

PDBe-KB consortium Varadi M., Anyango S., Armstrong D., Berrisford J., Choudhary P., Deshpande M., Nadzirin N., Nair S.S., Pravda L.et al. .. PDBe-KB: collaboratively defining the biological context of structural data. Nucleic Acids Res. 2022; 50:D534–D542. PubMed PMC

The UniProt Consortium Bateman A., Martin M.-J., Orchard S., Magrane M., Ahmad S., Alpi E., Bowler-Barnett E.H., Britto R., Bye-A-Jee H.et al. .. UniProt: the Universal Protein Knowledgebase in 2023. Nucleic Acids Res. 2023; 51:D523–D531. PubMed PMC

Sehnal D., Svobodová Vařeková R., Berka K., Pravda L., Navrátilová V., Banáš P., Ionescu C.-M., Otyepka M., Koča J.. MOLE 2.0: advanced approach for analysis of biomacromolecular channels. J. Cheminformatics. 2013; 5:39. PubMed PMC

Furnham N., Holliday G.L., de Beer T.a.P., Jacobsen J.O.B., Pearson W.R., Thornton J.M., Beer T.A.P.D.. The Catalytic Site Atlas 2.0: cataloging catalytic sites and residues identified in enzymes. Nucleic Acids Res. 2014; 42:D485–D489. PubMed PMC

Kanehisa M. KEGG: kyoto Encyclopedia of Genes and Genomes. Nucleic Acids Res. 2000; 28:27–30. PubMed PMC

Le Guilloux V., Schmidtke P., Tuffery P.. Fpocket: an open source platform for ligand pocket detection. BMC Bioinf. 2009; 10:168. PubMed PMC

Fischer J.D., Holliday G.L., Thornton J.M.. The CoFactor database: organic cofactors in enzyme catalysis. Bioinformatics. 2010; 26:2496–2497. PubMed PMC

Wang A., Stout C.D., Zhang Q., Johnson E.F.. Contributions of ionic interactions and protein dynamics to cytochrome P450 2D6 (CYP2D6) substrate and inhibitor binding. J. Biol. Chem. 2015; 290:5092–5104. PubMed PMC

Pravda L., Berka K., Svobodová Vařeková R., Sehnal D., Banáš P., Laskowski R.A., Koča J., Otyepka M.. Anatomy of enzyme channels. BMC Bioinf. 2014; 15:379. PubMed PMC

Cojocaru V., Winn P.J., Wade R.C.. The ins and outs of cytochrome P450s. Biochim. Biophys. Acta. 2007; 1770:390–401. PubMed

Berka K., Paloncýová M., Anzenbacher P., Otyepka M.. Behavior of Human cytochromes P450 on lipid membranes. J. Phys. Chem. B. 2013; 117:11556–11564. PubMed

Koudelakova T., Bidmanova S., Dvorak P., Pavelka A., Chaloupkova R., Prokop Z., Damborsky J.. Haloalkane dehalogenases: biotechnological applications. Biotechnol. J. 2013; 8:32–45. PubMed

Kokkonen P., Sykora J., Prokop Z., Ghose A., Bednar D., Amaro M., Beerens K., Bidmanova S., Slanska M., Brezovsky J.et al. .. Molecular gating of an engineered enzyme captured in real time. J. Am. Chem. Soc. 2018; 140:17999–18008. PubMed

Brezovsky J., Babkova P., Degtjarik O., Fortova A., Gora A., Iermak I., Rezacova P., Dvorak P., Smatanova I.K., Prokop Z.et al. .. Engineering a de novo transport tunnel. ACS Catal. 2016; 6:7597–7610.

Monincová M., Prokop Z., Vévodová J., Nagata Y., Damborský J.. Weak activity of haloalkane dehalogenase LinB with 1,2,3-trichloropropane revealed by X-eay crystallography and microcalorimetry. Appl. Environ. Microbiol. 2007; 73:2005–2008. PubMed PMC

Ison J., Ienasescu H., Chmura P., Rydza E., Ménager H., Kalaš M., Schwämmle V., Grüning B., Beard N., Lopez R.et al. .. The bio.tools registry of software tools and data resources for the life sciences. Genome Biol. 2019; 20:164. PubMed PMC

the FAIRsharing Community Sansone S.-A., McQuilton P., Rocca-Serra P., Gonzalez-Beltran A., Izzo M., Lister A.L., Thurston M. FAIRsharing as a community approach to standards, repositories and policies. Nat. Biotechnol. 2019; 37:358–367. PubMed PMC

Nejnovějších 20 citací...

Zobrazit více v
Medvik | PubMed

Large-scale annotation of biochemically relevant pockets and tunnels in cognate enzyme-ligand complexes

. 2024 Oct 15 ; 16 (1) : 114. [epub] 20241015

Najít záznam

Citační ukazatele

Nahrávání dat ...

Možnosti archivace

Nahrávání dat ...