Dataset (III) related to publication: Discrepancy in interactions and conformational dynamics of pregnane X receptor (PXR) bound to an agonist and a novel competitive antagonist
Research data
Citation
Rashidian, Azam,Department of Internal Medicine VIII, University Hospital Tuebingen, Otfried-Müller-Strasse 14, Tuebingen DE 72076, Germany.. Pantsar,Tatu,Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls University Tübingen, Tübingen, Germany; School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, Kuopio, Finland. , Dataset (III) related to publication: Discrepancy in interactions and conformational dynamics of pregnane X receptor (PXR) bound to an agonist and a novel competitive antagonist, 2022, 10.5281/zenodo.6615454.Abstract
MD simulation data related to the publication Rashidian et al.: Discrepancy in interactions and conformational dynamics of pregnane X receptor (PXR) bound to an agonist and a novel competitive antagonist.https://doi.org/10.1016/j.csbj.2022.06.020 Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files) dataset I: systems SRL+Co,C-100 and BAY-1797 dataset I: each file contains all branched replicas and themainreplica. dataset1:C_100_Replica1contains four branched replicas and the main replica.The two of four branched replicas which stemfrom the middle of the main replica named:b_c_D1_r1_2285 (corresponding name in the SI data is R1_a) and b_c_D1_2285_r1_2 (corresponding name in the SI data is R1_b). dataset1: C_100_Replica2–5 , each file contains one main replica and the two branches. dataset I: systemSRL+Co ;each file contains one main replica dataset I:system BAY-1797;each file contains one main replica dataset II:system SRL ;each file contains one main replica. dataset III:system C-100+Co (compound 100 in presence of SRC-1 coactivator);each file contains one main replica.
