Table 1 Overview of data files/data sets
Label | Name of data file/data set | File types (file extension) | Data repository and identifier (DOI or accession number) |
|---|---|---|---|
Data set 1: Homology modelling, molecular docking and molecular dynamics simulations of wild type and mutant human CYP2J2 with three polyunsaturated fatty acids | Abelak_etal_Methods.pdf C2J2_min3_mod_noH.pdb create_sim4_repeats.sh docking_wildtype_C2J2.zip | PDF document PDB file (.pdb) Shell script (.sh) Zipped file of 9 pdb files (.zip) | Zenodo https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3465884 |
Data set 2: Molecular dynamics simulations of the interaction of wild type human CYP2J2 with arachidonic acid | MD_wt_CYP2J2_AA_StateX_repeatY.zip (X = pose number, 1 ≤ X ≤ 6; Y = repeat number, 1 ≤ Y ≤ 4) | Zipped files (.zip) | Zenodo Poses 1 and 2 https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3465590 Poses 3 and 4 https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3466692 Poses 5 and 6 https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3473886 |
Data set 3: Molecular dynamics simulations of the interaction of wild type human CYP2J2 with DHA (POSES 1–4) | MD_wt_CYP2J2_DHA_StateX_repeatY.zip (X = pose number, 1 ≤ X ≤ 4; Y = repeat number, 1 ≤ Y ≤ 3) | Zipped files (.zip) | Zenodo https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3473909 |
Data set 4: Molecular dynamics simulations of the interaction of wild type human CYP2J2 with EPA (POSES 1–4) | MD_wt_CYP2J2_EPA_StateX_repeatY.zip (X = pose number, 1 ≤ X ≤ 4; Y = repeat number, 1 ≤ Y ≤ 3) | Zipped files (.zip) | Zenodo https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3473927 |
Data set 5: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R111A) with arachidonic acid | MD_mutR111A_CYP2J2_AA_StateX_repeatY.zip (X = pose number, 1 ≤ X ≤ 6; Y = repeat number, 1 ≤ Y ≤ 3) | Zipped files (.zip) | Zenodo Poses 1–3 https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3483594 Poses 4-6: https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3483966 |
Data set 6: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R117A) with arachidonic acid | MD_mutR117A_CYP2J2_AA_StateX_repeatY.zip (X = pose number, 1 ≤ X ≤ 6; Y = repeat number, 1 ≤ Y ≤ 3) | Zipped files (.zip), | Zenodo Poses 1–4 https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3482943 Poses 5-6: https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3483493 |
Data set 7: Molecular dynamics simulations of the interaction of double mutant human CYP2J2 (R111A, R117A) with arachidonic acid | MD_mutR111A_R117A_CYP2J2_AA_StateX_repeatY.zip (X = pose number, 1 ≤ X ≤ 6; Y = repeat number, 1 ≤ Y ≤ 3) | Zipped files (.zip) | Zenodo Poses 1–3 https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3484029 Poses 4-6: https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3484124 |
Data set 8: Molecular dynamics simulations of the interaction of quadruple mutant human CYP2J2 (R111A, R117A, R382A, R446A) with arachidonic acid | MD_quadmut_CYP2J2_AA_StateX_repeatY.zip (X = pose number, 1 ≤ X ≤ 6; Y = repeat number, 1 ≤ Y ≤ 3) | Zipped files (.zip) | Zenodo Poses 1–3 https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3484437 Poses 4-6: https://doiorg.publicaciones.saludcastillayleon.es/10.5281/zenodo.3484448 |