Figures & data
Figure 2. A snapshot picture taken from the simulation box: Protein (CA IX-dimer in yellow, inhibitor (inside the protein), water (as quick surface) and K+, Cl− ions (cyan and brown colored spheres).
![Figure 2. A snapshot picture taken from the simulation box: Protein (CA IX-dimer in yellow, inhibitor (inside the protein), water (as quick surface) and K+, Cl− ions (cyan and brown colored spheres).](/cms/asset/aabcc7d6-46e1-43a9-b6c6-97eae80f22ba/ienz_a_1036049_f0002_c.jpg)
Figure 3. Cognate docking poses alignment with the co-crystallized ligand conformation using different methods.
![Figure 3. Cognate docking poses alignment with the co-crystallized ligand conformation using different methods.](/cms/asset/1f6c58b0-eef0-4c4d-b14d-42f5e28010db/ienz_a_1036049_f0003_c.jpg)
Table 1. 2D chemical structures and their corresponding docking scores for selected top-docking scored compounds.
Figure 5. 3D and 2D ligand interaction diagrams for the ligands, ZINC20464003 (upper panel) and ZINC72421916 (lower panel).
![Figure 5. 3D and 2D ligand interaction diagrams for the ligands, ZINC20464003 (upper panel) and ZINC72421916 (lower panel).](/cms/asset/1515bdeb-5ccf-4ac0-8124-8bf5b8f78b15/ienz_a_1036049_f0005_c.jpg)