Replication Data for: Exploring allosteric properties of mammalian ALOX15: octyl (N-(4-(benzofuran-2-yl)-2-methoxyphenyl)sulfamoyl)- and octyl (N-(4-(1H-indol-2-yl)-2-methoxyphenyl)sulfamoyl)carbamates as ALOX inhibitors

Dataset

DOI

This dataset contains binding modes of compound 3 into ALOX15 dimer and of AA and LA into 3(1)/(2):ALOX15 complexes obtained with docking calculations along with the initial and final (200 ns) structures of MD simulations of resulting binary and ternary complexes of ALOX15 dimer (3(1)/(2):ALOX15 and 3(1)/(2):AA/LA:ALOX15) for the computational study of allosteric properties of octyl (N-(4-(1H-indol-2-yl)-2-methoxyphenyl)-sulfamoyl)carbamate regarding ALOX15 dimer. Input, parameter and coordinates both docking calculations and MD simulations have been included.

Identifier
DOI	https://doi.org/10.34810/data2491
Related Identifier	IsSupplementTo https://doi.org/10.1039/D5RA03640B
Metadata Access	https://dataverse.csuc.cat/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.34810/data2491

Provenance
Creator	Gavrilyuk, Viktor ; Cruz, Alejandro ; Aksenov, Vladislav (ORCID: 0009-0002-7720-061X); Nurgaliev, Danila; Zhuravlev, Aleksandr ; Golovanov, Aleksey ; Lluch, José M. ; Kuhn, Hartmut ; Ivanov, Igor ; González-Lafont, Àngels
Publisher	CORA.Repositori de Dades de Recerca
Contributor	Gonzalez Lafont, Àngels; Universitat Autònoma Barcelona
Publication Year	2025
Funding Reference	https://ror.org/003x0zc53 PID2020-113764GB-I00 ; https://ror.org/003x0zc53 PID2023-147140NB-I00
Rights	CC0 1.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess	true
Contact	Gonzalez Lafont, Àngels (Universitat Autònoma de Barcelona)

Representation
Resource Type	Simulation data; Dataset
Format	text/plain; application/vnd.palm; application/octet-stream; application/x-sh
Size	274; 245; 202; 1115; 16132714; 13759504; 7269725; 37536100; 2099686; 17175670; 14652352; 7739699; 39574954; 16132552; 13759370; 7269652; 37529770; 16546786; 14113936; 7456313; 38350437; 17176885; 14653392; 7740247; 39577339; 16546624; 14113802; 7456240; 38344107; 425; 388; 389; 258; 256; 257; 2049414; 10899; 10853; 10764; 10898; 9250; 9295; 9080; 9249; 9294; 8482; 8652; 8699; 8654; 8651; 8697; 8527; 9065; 9020; 8850; 9019; 7307; 7032; 1423; 6403; 8513
Version	1.0
Discipline	Chemistry; Life Sciences; Medicine; Natural Sciences
Spatial Coverage	Cerdanyola del Vallès, Barcelona, Spain