<p>A) Apo-MDM2. Structural ensemble (A1) and structural details of the closed (A2) and open states (A3). B) p53-MDM2 complex. Structural ensemble (B1) and structural details (B2). C) Nutlin3a-MDM2 complex. Structural ensemble (C1) and structural details (C2). D) Bzd-MDM2 complex. Structural ensemble (D1) and structural details (D2). E). Pip2-MDM2 complex. Structural ensemble (E1) and structural details (E2). The X-ray structure of Pip2-MDM2 from Michelsen et al. is shown in red cartoon.[<a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1004282#pcbi.1004282.ref024" target="_blank">24</a>] Representatives PDB files are included in the Supporting Information.</p
<p>The initial (left) and final (right) structures of Pol II-TFIIS complex (A) and apo TFIIS (B) fro...
<p>Side chain movements in the MDM2 receptor upon binding of the phosphorylated pS17 lid in 3 lowest...
<p><i>A</i>, Global structural superposition of the models; light chain depicted in gray. <i>B</i>, ...
<p>A) NMR ensemble of apo MDM2 lid (1–24) from Uhrinova et al [<a href="http://www.ploscompbiol.org/...
<p>(A) The exchange between open and closed states of the lid (1–24, in green) takes place over a 10...
<p>Top) Lid-core hydrophobic contacts are displayed in red and lid-ligand hydrophobic contacts, in o...
<p>Free energy contours (kcal mol<sup>-1</sup>) are shown as a color coded heat map. Free energies a...
<p>Structural clustering of MD trajectories from simulations with a complete lid (residues 1–24). Th...
<p>(<b>A</b>) The contact map of the p53 residues with the HDM2 receptor in the crystal structure of...
<p>(<b>A</b>) A network of hydrogen bonding and hydrophobic interactions formed by the phosphorylate...
<p>A: MD runs APO1 (red) and APO2 (firebrick). B: MD runs ADP1 (blue) and ADP2 (light blue). C: MD r...
<p>Left) per-lid residue average backbone RMSD. Right) Backbone RMSD over full lid (green) or core (...
<p>The distribution of the high occupancy contacts and salt bridges obtained from MD simulations of ...
<p>Three structure snapshots of L33 (a, b, and c) and of P33 (e, f, and d) β3 were chosen among the ...
<p>Lid-core hydrophobic contacts are displayed in red; lid-ligand hydrophobic contacts are displayed...
<p>The initial (left) and final (right) structures of Pol II-TFIIS complex (A) and apo TFIIS (B) fro...
<p>Side chain movements in the MDM2 receptor upon binding of the phosphorylated pS17 lid in 3 lowest...
<p><i>A</i>, Global structural superposition of the models; light chain depicted in gray. <i>B</i>, ...
<p>A) NMR ensemble of apo MDM2 lid (1–24) from Uhrinova et al [<a href="http://www.ploscompbiol.org/...
<p>(A) The exchange between open and closed states of the lid (1–24, in green) takes place over a 10...
<p>Top) Lid-core hydrophobic contacts are displayed in red and lid-ligand hydrophobic contacts, in o...
<p>Free energy contours (kcal mol<sup>-1</sup>) are shown as a color coded heat map. Free energies a...
<p>Structural clustering of MD trajectories from simulations with a complete lid (residues 1–24). Th...
<p>(<b>A</b>) The contact map of the p53 residues with the HDM2 receptor in the crystal structure of...
<p>(<b>A</b>) A network of hydrogen bonding and hydrophobic interactions formed by the phosphorylate...
<p>A: MD runs APO1 (red) and APO2 (firebrick). B: MD runs ADP1 (blue) and ADP2 (light blue). C: MD r...
<p>Left) per-lid residue average backbone RMSD. Right) Backbone RMSD over full lid (green) or core (...
<p>The distribution of the high occupancy contacts and salt bridges obtained from MD simulations of ...
<p>Three structure snapshots of L33 (a, b, and c) and of P33 (e, f, and d) β3 were chosen among the ...
<p>Lid-core hydrophobic contacts are displayed in red; lid-ligand hydrophobic contacts are displayed...
<p>The initial (left) and final (right) structures of Pol II-TFIIS complex (A) and apo TFIIS (B) fro...
<p>Side chain movements in the MDM2 receptor upon binding of the phosphorylated pS17 lid in 3 lowest...
<p><i>A</i>, Global structural superposition of the models; light chain depicted in gray. <i>B</i>, ...