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. Author manuscript; available in PMC: 2016 Jun 25.
Published in final edited form as: J Med Chem. 2015 Jun 4;58(12):5088–5095. doi: 10.1021/acs.jmedchem.5b00474

Figure 3.

Figure 3

Polar interactions of PR20 with GRL-4410A. (A) The residues at the base of the flaps in the PR20/4410 complex show deviations of more than 1 Å in comparison to PR/4410. PR20 is shown with green carbons and wild type PR with gray carbons. (B) The P2 substituted bis-THF of GRL-4410A forms a C–H⋯O interaction with the main chain carbonyl oxygen of flap residue Gly 48. The methoxy oxygen of the P2 moiety forms water mediated hydrogen bonds with the amide NH of Gly 48 similar to those in the PR complex. GRL-4410A is shown in ball and stick representation with magenta carbons. The P2′ group of GRL-4410A forms a C–H⋯O interaction with the carbonyl oxygen of Gly 48. The methoxy group of P2′ forms hydrogen bond and C–H⋯O interactions (··–) with the main chain amide and the side chain of mutated Asn 30 in the PR20/4410 complex.