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

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...

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Detalles Bibliográficos
Autores: Gavrilyuk, Viktor, Cruz, Alejandro, Aksenov, Vladislav, Nurgaliev, Danila, Zhuravlev, Aleksandr, Golovanov, Aleksey, Lluch, José M., Kuhn, Hartmut, Ivanov, Igor, González-Lafont, Àngels
Tipo de recurso: conjunto de datos
Fecha de publicación:2025
País:España
Institución:Consorci de Serveis Universitaris de Catalunya (CSUC)
Repositorio:CORA.Repositori de Dades de Recerca
OAI Identifier:oai:dnet:cora.rdr____::fbd58058a3954ca38befe867665b70ce
Acceso en línea:https://doi.org/10.34810/DATA2491
Access Level:acceso abierto
Palabra clave:Chemistry
Medicine, Health and Life Sciences
ALOX15 dimer
Allosteric properties
Docking calculations
Molecular dynamics simulation
Descripción
Sumario: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.

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