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Table 1 Overview of data files/data sets

From: Molecular dynamics simulations of the interaction of wild type and mutant human CYP2J2 with polyunsaturated fatty acids

LabelName of data file/data setFile 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 acidsAbelak_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://doi.org/10.5281/zenodo.3465884
Data set 2: Molecular dynamics simulations of the interaction of wild type human CYP2J2 with arachidonic acidMD_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://doi.org/10.5281/zenodo.3465590
Poses 3 and 4
https://doi.org/10.5281/zenodo.3466692
Poses 5 and 6
https://doi.org/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://doi.org/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://doi.org/10.5281/zenodo.3473927
Data set 5: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R111A) with arachidonic acidMD_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://doi.org/10.5281/zenodo.3483594
Poses 4-6:
https://doi.org/10.5281/zenodo.3483966
Data set 6: Molecular dynamics simulations of the interaction of mutant human CYP2J2 (R117A) with arachidonic acidMD_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://doi.org/10.5281/zenodo.3482943
Poses 5-6:
https://doi.org/10.5281/zenodo.3483493
Data set 7: Molecular dynamics simulations of the interaction of double mutant human CYP2J2 (R111A, R117A) with arachidonic acidMD_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://doi.org/10.5281/zenodo.3484029
Poses 4-6:
https://doi.org/10.5281/zenodo.3484124
Data set 8: Molecular dynamics simulations of the interaction of quadruple mutant human CYP2J2 (R111A, R117A, R382A, R446A) with arachidonic acidMD_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://doi.org/10.5281/zenodo.3484437
Poses 4-6:
https://doi.org/10.5281/zenodo.3484448