Fig. 3
From: An integrated approach with new strategies for QSAR models and lead optimization
Structure simulation and docked pose of huAChE. a The structural alignment of huAChE (PDB entry 1B41, yellow), tcAChE (PDB entry 1EVE with bounded ligand E2020, pink) and modeled structures (green). The main difference among the three structures is the side-chain conformation of Y337 (residue number of 1B41, relatively to F330 in 1EVE). In the structure of 1EVE, the F330 was in active-form position to stabilize the ligand and protein-ligand complex. The structure of 1B41 is a close form and Y337 is not an active-form conformation. The conformation of Y337 is in the active position in the modeling structure. b The docked pose (white) of E2020 is similar to the position of the ligand (pink) in tcAChE x-ray structure (1EVE).ing materials