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. Author manuscript; available in PMC: 2014 Feb 14.

Published in final edited form as: J Med Chem. 2013 Jan 23;56(3):1074–1083. doi: 10.1021/jm301519z

Structural changes of PR_I54M and PR_V82A. Carbon atoms are colored gray for PR_WT–inhibitor 1 and cyan for PR_I54M–inhibitor 1 or PR_V82A–inhibitor 1. Interactions are indicated by black lines for PR_WT–inhibitor 1 and red lines for the mutants. Van der Waals and C-H...π interactions are indicated by dotted lines. (A-B) Interactions of the major (A) and minor (B) conformations of Ile/Met54 with Ile50’ and 80s loop residues in subunit 1-99. (C-D) Interactions of Ile/Met54’ with Ile50 and the major (C) and minor (D) conformation of 80's loop residues in subunit 1’-99’. Relative occupancies for alternative conformations of residues are shown in parentheses. Red arrows indicate the shifts of the mutants relative to PR_WT. (E) Interactions of Val82/82’ with inhibitor 1 in PR_WT and PR_I54M. (F) Interactions of Val/Ala82/82’ with inhibitor 1 in PR_WT and PR_V82A.

Structural changes of PR_I54M and PR_V82A. Carbon atoms are colored gray for PR_WT–inhibitor 1 and cyan for PR_I54M–inhibitor 1 or PR_V82A–inhibitor 1. Interactions are indicated by black lines for PR_WT–inhibitor 1 and red lines for the mutants. Van der Waals and C-H...π interactions are indicated by dotted lines. (A-B) Interactions of the major (A) and minor (B) conformations of Ile/Met54 with Ile50’ and 80s loop residues in subunit 1-99. (C-D) Interactions of Ile/Met54’ with Ile50 and the major (C) and minor (D) conformation of 80's loop residues in subunit 1’-99’. Relative occupancies for alternative conformations of residues are shown in parentheses. Red arrows indicate the shifts of the mutants relative to PR_WT. (E) Interactions of Val82/82’ with inhibitor 1 in PR_WT and PR_I54M. (F) Interactions of Val/Ala82/82’ with inhibitor 1 in PR_WT and PR_V82A.