Mercury in the structure of Human Carbonic Anhydrase II With A Sulfonamide Inhibitor (pdb 3k34)

The binding sites of Mercury atom in the structure of Human Carbonic Anhydrase II With A Sulfonamide Inhibitor (pdb code 3k34). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 3k34 structure was solved by C.A.BEHNKE, I.LE TRONG, E.A.MERRITT, D.C.TELLER, R.E.STENKAMP, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 18.0-0.9 Space group P1211 a (A) 42.045 b (A) 41.269 c (A) 71.821 alpha (°) 90.00 beta (°) 104.23 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) 16 Mercury Binding Sites: Mercury binding site 1 out of 2 in 3k34 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 3k34. 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: Hgb265, A: Hoh2153, A: Hoh2284, A: Hoh2291, conact list: Atom Atom Distance (A) Hg O A:Val135 4.10 Hg C A:Val135 4.60 Hg O A:Gln136 4.64 Hg N A:Gln136 4.99 Hg C A:Gln136 4.19 Hg CA A:Gln136 4.75 Hg O A:Gln137 2.94 Hg N A:Gln137 3.74 Hg C A:Gln137 3.33 Hg CA A:Gln137 4.07 Hg N A:Pro138 3.87 Hg CD A:Pro138 4.87 Hg C A:Pro138 4.92 Hg CA A:Pro138 3.97 Hg CB A:Leu204 4.99 Hg C A:Leu204 4.88 Hg O A:Glu205 2.98 Hg N A:Glu205 4.19 Hg CB A:Glu205 4.92 Hg C A:Glu205 3.37 Hg CA A:Glu205 4.30 Hg N A:Cys206 3.69 Hg CB A:Cys206 3.31 Hg CB A:Cys206 3.73 Hg SG A:Cys206 2.31 Hg SG A:Cys206 3.28 Hg C A:Cys206 4.98 Hg CA A:Cys206 3.54 Hg C6 A:Hgb265 3.03 Hg HG A:Hgb265 0.00 Hg HG A:Hgb265 1.26 Hg C5 A:Hgb265 3.14 Hg C7 A:Hgb265 2.02 Hg C7 A:Hgb265 1.46 Hg C4 A:Hgb265 4.40 Hg C3 A:Hgb265 4.42 Hg C2 A:Hgb265 4.94 Hg O A:Hoh2153 3.81 Hg O A:Hoh2284 2.91 Hg O A:Hoh2291 4.79 interactive model: Mercury binding site 2 out of 2 in 3k34 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 3k34. 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: Ala134, A: Val135, A: Gln136, A: Gln137, A: Pro138, A: Leu204, A: Glu205, A: Cys206, A: Hgb265, A: Hoh2153, A: Hoh2284, conact list: Atom Atom Distance (A) Hg O A:Ala134 4.60 Hg O A:Val135 3.03 Hg CB A:Val135 4.85 Hg C A:Val135 3.57 Hg CA A:Val135 4.14 Hg O A:Gln136 4.79 Hg N A:Gln136 4.21 Hg C A:Gln136 4.07 Hg CA A:Gln136 4.27 Hg O A:Gln137 3.17 Hg N A:Gln137 3.63 Hg C A:Gln137 3.80 Hg CA A:Gln137 4.33 Hg N A:Pro138 4.66 Hg CA A:Pro138 4.88 Hg CB A:Leu204 4.14 Hg C A:Leu204 4.51 Hg CA A:Leu204 4.87 Hg O A:Glu205 3.74 Hg N A:Glu205 4.14 Hg C A:Glu205 3.74 Hg CA A:Glu205 4.56 Hg N A:Cys206 3.69 Hg CB A:Cys206 2.73 Hg CB A:Cys206 3.19 Hg SG A:Cys206 1.27 Hg SG A:Cys206 2.27 Hg C A:Cys206 4.92 Hg CA A:Cys206 3.49 Hg C6 A:Hgb265 4.27 Hg HG A:Hgb265 1.26 Hg HG A:Hgb265 0.00 Hg C5 A:Hgb265 4.12 Hg C7 A:Hgb265 3.19 Hg C7 A:Hgb265 1.95 Hg O A:Hoh2153 3.91 Hg O A:Hoh2284 2.58 interactive model: