Mercury in the structure of Carbonic Anhydrase Inhibitors. Interaction of the Antiepileptic Drug Sulthiame With Twelve Mammalian Isoforms: Kinetic and X-Ray Crystallographic Studies (pdb 2q1q)

The binding sites of Mercury atom in the structure of Carbonic Anhydrase Inhibitors. Interaction of the Antiepileptic Drug Sulthiame With Twelve Mammalian Isoforms: Kinetic and X-Ray Crystallographic Studies (pdb code 2q1q). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 2q1q structure was solved by C.TEMPERINI, A.INNOCENTI, A.MASTROLORENZO, A.SCOZZAFAVA, C.T.SUPURAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.9 Space group P1211 a (A) 42.190 b (A) 41.280 c (A) 72.070 alpha (°) 90.00 beta (°) 104.29 gamma (°) 90.00 Rfactor (%) 19.7 Rfree (%) 25.1 Mercury Binding Sites: Mercury binding site 1 out of 1 in 2q1q Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 2q1q. 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: Hoh335, A: Hoh392, A: Hoh418, conact list: Atom Atom Distance (A) Hg O A:Val135 3.72 Hg C A:Val135 4.24 Hg O A:Gln136 4.27 Hg N A:Gln136 4.61 Hg C A:Gln136 3.82 Hg CA A:Gln136 4.38 Hg O A:Gln137 2.88 Hg N A:Gln137 3.48 Hg C A:Gln137 3.25 Hg CA A:Gln137 3.90 Hg N A:Pro138 3.83 Hg CD A:Pro138 4.86 Hg C A:Pro138 4.96 Hg CA A:Pro138 4.10 Hg CB A:Leu204 4.78 Hg C A:Leu204 4.81 Hg O A:Glu205 3.24 Hg N A:Glu205 4.21 Hg C A:Glu205 3.52 Hg CA A:Glu205 4.44 Hg N A:Cys206 3.71 Hg N A:Cys206 3.74 Hg CB A:Cys206 3.25 Hg CB A:Cys206 3.16 Hg SG A:Cys206 2.14 Hg SG A:Cys206 4.62 Hg C A:Cys206 4.96 Hg C A:Cys206 4.96 Hg CA A:Cys206 3.50 Hg CA A:Cys206 3.50 Hg O A:Hoh335 4.11 Hg O A:Hoh392 4.30 Hg O A:Hoh418 2.58 interactive model: