Fig. 6
From: Iterative machine learning-based chemical similarity search to identify novel chemical inhibitors
Molecular Docking results of ZINC5814210 for MEK1, MEK2, and MEK5. The carbon atoms of ZINC5814210 are shown as yellow sticks. The carbon atoms of residues that participate in interaction with ZINC5814210 and contribute to the hydrophobic environment around the ligand are shown as white sticks. The secondary structures of proteins are shown as cartoon. Hydrogen bond interactions and hydrophobic interactions are represented by black and orange dotted lines, respectively. X-ray crystal structures of human MEK1 and MEK2 (PDB accession codes: 3V01 and 1S9I) and Alphafold predicted structure of MEK5 were used for docking