2POV

The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-chloro-benzene-1,3-disulfonamide

Summary for 2POV

• Entry DOI: 10.2210/pdb2pov/pdb
• Related: 2POU 2POW
• Descriptor: Carbonic anhydrase 2, ZINC ION, 4-AMINO-6-CHLOROBENZENE-1,3-DISULFONAMIDE, ... (4 entities in total)
• Functional Keywords: carbonic anhydrase ii, protein-inhibitor complexes, lyase
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: P00918
• Total number of polymer chains: 1
• Total formula weight: 29511.02

Authors

Alterio, V.,De Simone, G. (deposition date: 2007-04-27, release date: 2007-07-24, Last modification date: 2023-08-30)

Primary citation

Alterio, V.,De Simone, G.,Monti, S.M.,Scozzafava, A.,Supuran, C.T.
Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies.
Bioorg.Med.Chem.Lett., 17:4201-4207, 2007

PubMed Abstract: Three benzene-1,3-disulfonamide derivatives were investigated for their interaction with 12 mammalian alpha-carbonic anhydrases (CAs, EC 4.2.1.1), and three bacterial/archaeal CAs belonging to the alpha-, beta-, and gamma-CA class, respectively. X-ray crystal structure of the three inhibitors in complex with the dominant human isozyme CA II revealed a particular binding mode within the cavity. The sulfonamide group in meta-position to the Zn(2+)-coordinated SO(2)NH(2) moiety was oriented toward the hydrophilic side of the active site cleft, establishing hydrogen bonds with His64, Asn67, Gln92, and Thr200. The plane of the phenyl moiety of the inhibitors was rotated by 45 degrees and tilted by 10 degrees with respect to its most recurrent orientation in other CA II-sulfonamide complexes.

PubMed: 17540563
DOI: 10.1016/j.bmcl.2007.05.045

Experimental method

X-RAY DIFFRACTION (1.6 Å)