Mercury in the structure of Carbonic Anhydrase Inhibitors. Interaction of the Antitumor Sulfamate Emd-486019 With Twelve Mammalian Isoforms: Kinetic and X-Ray Crystallographic Studies (pdb 3dd8)

The binding sites of Mercury atom in the structure of Carbonic Anhydrase Inhibitors. Interaction of the Antitumor Sulfamate Emd-486019 With Twelve Mammalian Isoforms: Kinetic and X-Ray Crystallographic Studies (pdb code 3dd8). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 3dd8 structure was solved by C.TEMPERINI, A.INNOCENTI, A.SCOZZAFAVA, C.T.SUPURAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 14.6-1.9 Space group P1211 a (A) 42.257 b (A) 41.586 c (A) 72.466 alpha (°) 90.00 beta (°) 104.30 gamma (°) 90.00 Rfactor (%) 20.5 Rfree (%) 25.6 Mercury Binding Sites: Mercury binding site 1 out of 1 in 3dd8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 3dd8. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Mercury atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Val135, A: Gln136, A: Gln137, A: Pro138, A: Leu204, A: Glu205, A: Cys206, A: Hoh364, A: Hoh374, conact list: Atom Atom Distance (A) Hg O A:Val135 3.48 Hg C A:Val135 4.22 Hg O A:Gln136 4.34 Hg N A:Gln136 4.58 Hg C A:Gln136 3.80 Hg CA A:Gln136 4.28 Hg O A:Gln137 2.91 Hg N A:Gln137 3.44 Hg C A:Gln137 3.26 Hg CA A:Gln137 3.89 Hg N A:Pro138 3.85 Hg CD A:Pro138 4.93 Hg CA A:Pro138 4.09 Hg CB A:Leu204 4.89 Hg C A:Leu204 4.83 Hg O A:Glu205 3.18 Hg N A:Glu205 4.15 Hg CB A:Glu205 4.95 Hg C A:Glu205 3.44 Hg CA A:Glu205 4.34 Hg N A:Cys206 3.68 Hg CB A:Cys206 3.24 Hg CB A:Cys206 3.17 Hg SG A:Cys206 4.73 Hg SG A:Cys206 1.93 Hg C A:Cys206 4.95 Hg CA A:Cys206 3.47 Hg CA A:Cys206 3.40 Hg O A:Hoh364 3.92 Hg O A:Hoh374 3.27 interactive model: