Chalcones identify cTXNPx as a potential antileishmanial drug target
Fig 5
LaTXNPx 3D model and 3D/2D binding mode of 1c and 3.
(A) Ribbon diagram of the cTXNPx homology model. Each chain of the homodecamer is depicted in a single colour. The decamer can be described of pentamers of functional homodimers. (B) Ribbon diagram of one dimer with each chain depicted in green and cyan, respectively. The key cysteine residues 52 and 173 are depicted in CPK representation with C-atoms on grey, O-atoms in red, N-atoms in blue and S-atoms in yellow. Note, that the cysteines are present in their reduced forms. H-atoms are omitted for clarity. (C) Close-up of the proposed binding site with the highest scoring binding pose of compound 1a depicted in a stick-representation with C-atoms in grey and O-atoms in red. (D) highest scoring binding pose of 1b (E) 1c (F) 3.