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(A): Overlay of the best poses for 2 (green) with the cognate ligand 1 (PSMA-1007) (orange) as it is co-crystallized with glutamate carboxypeptidase II (GCPII) in the active site of PSMA (PDB ID: 5O5T); (B): the corresponding binding interaction of 2 with the active site schematically depicted in 2D; (C): the molecular surface of the protein (gray) and the best pose for 3 represented as CPK (Corey-Pauling-Koltun) model (orange).
