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. 2013 Mar 22;8(3):e57529. doi: 10.1371/journal.pone.0057529

Figure 6. Molecular simulation of SjAPI interacting with chymotrypsin and elastase. (A) The SjAPI-chymotrypsin complex predicted by MD simulation.

Figure 6

(B) Ala34, the P1 site of SjAPI, fits into the pocket of chymotrypsin. (C) Residues of chymotrypsin interacting with Ala33, Ala34 and Val35 residues, the P1′, P1 and P2 sites of SjAPI. (D) The SjAPI-elastase complex predicted by MD simulation. (E) Ala34, the P1 site of SjAPI, fits into the pocket of elastase. (F) Residues of elastase interacting with Ala33, Ala34 and Val35 residues, the P1′, P1 and P2 sites of SjAPI.