Jun. 27 at 11:05 PM
$TNGX Shown below is my Molecular Dynamic Simulation of TNG462 bound to PRMT5·MTA . Molecular ensemble built in part from X-ray crystal structure of TNG908 & TNG462 bound to PRMT5·MTA PDB ID: 8VEY 9N3Q.
References: J. Med. Chem. 2025, 68, 5, 5097–5119.
Molecular ensemble built in part using VMD, Colab, Openmm, Alpha Fold, Python, SwissParam and LabPsycho’s Artificial Artificial IntelligenceTM (A.^2 I.)
This simulation highlights the dynamic interaction between the rotating N-methylpiperidine of TNG462 with the acid of Glu320 via a salt bridge.
If you like this kind of stuff go (what's the purpose!?) check out my recent simulation of C4 Therapeutics
$CCCC molecular glue. Methodology described in more detail in the YouTube video posted on the CCCC board that was also used there.
