TopEnzyme: A framework and database for structural coverage of the functional enzyme space

Karel, van der Weg; Holger, Gohlke

TopEnzyme: A framework and database for structural coverage of the functional enzyme space

dc.contributor.author	Karel, van der Weg
dc.contributor.author	Holger, Gohlke
dc.date.accessioned	2022-12-22T21:34:20Z
dc.date.available	2022-12-22T21:34:20Z
dc.date.issued	2022-12
dc.description.abstract	TopEnzyme is a database of structural enzyme models created with TopModel and is linked to the SWISS-MODEL repository and AlphaFold Protein Structure Database to provide an overview of structural coverage of the functional enzyme space for over 200,000 enzyme models. It allows the user to quickly obtain representative structural models for 60% of all known enzyme functions. We assessed the models with TopScore and contributed 9039 good-quality and 1297 high-quality structures. Furthermore, we compared these models to AlphaFold2 models with TopScore and found that the TopScore differs only by 0.04 on average in favor of AlphaFold2. We tested TopModel and AlphaFold2 for targets not seen in the respective training databases and found that both methods create qualitatively similar structures. When no experimental structures are available, this database will facilitate quick access to structural models across the currently most extensive structural coverage of the functional enzyme space within Swiss-Prot.	en_US
dc.identifier.uri	https://researchdata.hhu.de/handle/123456789/127
dc.identifier.uri	http://dx.doi.org/10.25838/d5p-38
dc.language.iso	en	en_US
dc.publisher	N/A	en_US
dc.rights	Attribution-NonCommercial-NoDerivs 3.0 United States	*
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/3.0/us/	*
dc.subject	Enzymes	en_US
dc.subject	EC	en_US
dc.subject	classification	en_US
dc.subject	metadata	en_US
dc.title	TopEnzyme: A framework and database for structural coverage of the functional enzyme space	en_US
dc.type	Dataset	en_US