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. Author manuscript; available in PMC: 2011 Sep 3.

Published in final edited form as: ChemMedChem. 2010 Sep 3;5(9):1609–1615. doi: 10.1002/cmdc.201000200

Superpositions of compound 4. a) Superposition with sulfonamide inhibitor 5 in complex with CA II; the protein residues and ligands are shown in stick representation (protein: ; compound 4: ; sulfonamide 5: ; PDB ID: 1ZGE). The sulfur atoms are located at different positions. Fragment 4 forms an additional coordination to the Zn²⁺ ion. The ring system of 4 is shifted relative to the sulfonamide inhibitor which is dependent on the hydrogen bonds of 4 to the oxygen atoms of Thr199 and Thr200. b) Superposition of 4 with a structurally related fragment 7 from a crystal structure PDB ID: 2OSF (). The sulfur atoms are shifted by 1.2 Å. The ring system of the superimposed ligands is rotated by 180°. In contrast to this ligand, 4 can form hydrogen bonds to Thr199 and Thr200. c) Image in panel b) rotated by 90°.

Inline graphic — Superpositions of compound 4. a) Superposition with sulfonamide inhibitor 5 in complex with CA II; the protein residues and ligands are shown in stick representation (protein: ; compound 4: ; sulfonamide 5: ; PDB ID: 1ZGE). The sulfur atoms are located at different positions. Fragment 4 forms an additional coordination to the Zn²⁺ ion. The ring system of 4 is shifted relative to the sulfonamide inhibitor which is dependent on the hydrogen bonds of 4 to the oxygen atoms of Thr199 and Thr200. b) Superposition of 4 with a structurally related fragment 7 from a crystal structure PDB ID: 2OSF (). The sulfur atoms are shifted by 1.2 Å. The ring system of the superimposed ligands is rotated by 180°. In contrast to this ligand, 4 can form hydrogen bonds to Thr199 and Thr200. c) Image in panel b) rotated by 90°.