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

<p>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.&nbsp;<a href="https://doi.org/10.1016/j.csbj.2022.06.020">https://doi.org/10.1016/j.csbj.2022.06.020</a></p> <p>Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files)</p> <p>dataset I: systems SRL+Co,&nbsp;C-100 and BAY-1797</p> <p>dataset I: each file contains all branched replicas and the&nbsp;main&nbsp;replica.</p> <p>dataset1:&nbsp;&nbsp;C_100_Replica1&nbsp;contains four branched replicas and the main replica.&nbsp;The two of four branched replicas which stem&nbsp;from the middle of the main replica named:&nbsp;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).</p> <p>dataset1: C_100_Replica2&ndash;5 , each file contains one main replica and the two branches.</p> <p>dataset I: system&nbsp;SRL+Co ;each file contains one main replica</p> <p>dataset I:&nbsp;system BAY-1797;&nbsp;each file contains one main replica</p> <p>dataset II:system SRL ;&nbsp;each file contains one main replica.</p> <p>dataset III:system C-100+Co (compound 100 in presence of SRC-1 coactivator)&nbsp;;&nbsp;each file contains one main replica.</p>