Replication data for "Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5-Lipoxygenase : Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access"

DOI

This Dataset contains the Cartesian coordinates file corresponding to the geometries optimized at the QM(B3LYP)/AMBER20 for the complete reaction mechanism (in pdb format) of the arachidonic acid conversion into leukotriene A4 catalyzed by Human 5-Lipoxygenase. It includes the hydroperoxidation and the epoxidation mechanisms.

Identifier
DOI https://doi.org/10.34810/data1129
Related Identifier IsCitedBy https://doi.org/10.1021/acscatal.3c04954
Metadata Access https://dataverse.csuc.cat/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.34810/data1129
Provenance
Creator Cruz Saez, Alejandro ORCID logo; González-Lafont, Àngels ORCID logo; Lluch López, Josep Maria ORCID logo
Publisher CORA.Repositori de Dades de Recerca
Contributor Lluch López, Josep Maria; Universitat Autònoma Barcelona
Publication Year 2024
Funding Reference Agencia Estatal de Investigación PID2020-113764GB-I00
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Lluch López, Josep Maria (Universitat Autònoma de Barcelona. Institut de Biotecnologia i de Biomedicina "Vicent Villar Palasí")
Representation
Resource Type Other; Dataset
Format text/plain
Size 19625185; 2611
Version 1.0
Discipline Life Sciences; Medicine
Spatial Coverage Bellaterra, Barcelona, Spain