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. Author manuscript; available in PMC: 2018 Aug 16.
Published in final edited form as: ACS Chem Neurosci. 2017 May 30;8(8):1681–1687. doi: 10.1021/acschemneuro.7b00117

Figure 3.

Figure 3

Ligand-docking and molecular dynamics simulations with 15a in the GluN1/2A ABD heterodimer structure. (A) Representative stable binding mode of 15a adopted in four molecular dynamics simulations using two high scoring poses from ligand-docking into the structure of the GluN1/2A ABD dimer (see the Supporting Information for additional figures and details on the molecular modeling). (B) Overlay of the structure from molecular dynamics simulations with bound 15a (protein in orange; 15a in yellow) and the GluN1/2A ABD crystal structure with bound Gly (protein in gray; Gly in green).