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 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.