RSK2 Inhibitor Project Background
Residue interactions between BI-D1870 and Rsk2

Residue interactions between BI-D1870 and Rsk2

Global View of BI-D1870 bound to ATP binding pocket of RSK2

Global View of BI-D1870 bound to ATP binding pocket of RSK2

Residue interaction only (no ribbon)

Residue interaction only (no ribbon)

Interactive Version - RSK2 and BI-D1870 complex

RSK2 in Complex with BI-D1870 - SketchFab

Global View - Ribbon Only

Global View - Ribbon Only

RSK2 Inhibitor Project Background

Lowest energy snapshot of ribosomal protein S6 kinase 2 (RSK2) with bound inhibitor BI-D1870 (PDB ID: 5D9K) from a 1 nanosecond molecular dynamics refinement simulation with explicit solvent using the YASARA2 forcefield. These data provided the basis for the design of novel inhibitors of RSK2 with greater specificity and reduced toxicity as new therapies for cancer treatment. The dashed lines indicate non-bonded interactions, green = hydrogen bonds, light green = carbon-hydrogen bonds, purple = pi-sigma, and pink = hydrophobic interactions. I conducted the dynamics simulations and generated all the images. Rendered in Lightwave 2019.

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