TY  - JOUR
AU  - van der Weg, Karel J
AU  - Gohlke, Holger
TI  - TopEnzyme: a framework and database for structural coverage of the functional enzyme space
JO  - Bioinformatics
VL  - 39
IS  - 3
SN  - 0266-7061
CY  - Oxford
PB  - Oxford Univ. Press
M1  - FZJ-2023-01480
SP  - btad116
PY  - 2023
AB  - MotivationTopEnzyme 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.ResultsWe 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.
LB  - PUB:(DE-HGF)16
C6  - 36883717
UR  - <Go to ISI:>//WOS:000954379300002
DO  - DOI:10.1093/bioinformatics/btad116
UR  - https://juser.fz-juelich.de/record/1005449
ER  -