Figure 6 | Scientific Reports

Figure 6

From: The gene repertoire of the main cysteine protease of Trypanosoma cruzi, cruzipain, reveals four sub-types with distinct active sites

Figure 6

Mutations in cruzipain sequences impact the active site shape and the interactions between the enzyme and its ligands. (A) Cruzain (cruzipain 1 sub-type) from PDB 1ME3, in complex with a hydroxymethyl ketone inhibitor, the template for modeling the different sub-types. (B) Cruzain (cruzipain 1 sub-type) co-crystallized with K11777 (PDB 2OZ2), a preclinical drug candidate. C-F) Theoretical models for cruzipain 2 (czp.2.II.3_EL), 3 (czp.3.II.4_EL and czp.3.II.9_NEL), and 4 (czp.4.II.7_NEL) with the hydroxymethyl ketone inhibitor from PDB 1ME3. Protein structures are shown as surface and the residues that differ in at least one sub-type as sticks. S1, S1’, S2, and S3 indicate cruzipain subsites. Stick representations are colored by atom, with different colors for carbons in each cruzipain sequence: czp1 (gray), czp2 (light cyan), czp.3.II.9_NEL (pink), czp.3.II.7_EL (yellow), and czp4 (purple). Ligand carbons are represented in green (hydroxymethyl ketone) and gray (K11777).

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