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. Author manuscript; available in PMC: 2017 Jul 14.
Published in final edited form as: J Med Chem. 2016 Jun 17;59(13):6136–6148. doi: 10.1021/acs.jmedchem.6b00040

Figure 3.

Figure 3

a) Overlay of 1 (magenta) and 45 (yellow) within the PFV IN active site in complex with magnesium (green spheres) (PDB code: 3OYA). π-π stack interaction between oxadiazole moiety within 1 and Y212 is shown by black double headed arrow. b) Overlay of 1 (magenta) and 45 (yellow) within the active site of PFV IN Y212C (corresponding to HIV IN Y143C) mutant. Key residues (D128, D185, E221 andY212) are represented as green sticks. Numbering in black is in accordance to the PFV intasome crystal structure (PDB code: 3S3M). The corresponding numbering for HIV IN is highlighted in red.