Mercury in the structure of X Ray Structure of the Complex Between Carbonic Anhydrase II and Lc Inhibitors (pdb 3ffp)

The binding sites of Mercury atom in the structure of X Ray Structure of the Complex Between Carbonic Anhydrase II and Lc Inhibitors (pdb code 3ffp). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 3ffp structure was solved by C.TEMPERINI, L.CROCETTI, A.SCOZZAFAVA, C.T.SUPURAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 11.8-1.8 Space group P1211 a (A) 42.180 b (A) 41.430 c (A) 72.240 alpha (°) 90.00 beta (°) 104.47 gamma (°) 90.00 Rfactor (%) 18.7 Rfree (%) 24 Mercury Binding Sites: Mercury binding site 1 out of 1 in 3ffp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 3ffp. 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: X: Val135, X: Gln136, X: Gln137, X: Pro138, X: Leu204, X: Glu205, X: Cys206, X: Bez301, X: Hoh342, X: Hoh413, conact list: Atom Atom Distance (A) Hg O X:Val135 3.98 Hg C X:Val135 4.44 Hg O X:Gln136 4.47 Hg N X:Gln136 4.78 Hg C X:Gln136 4.05 Hg CA X:Gln136 4.59 Hg O X:Gln137 2.93 Hg N X:Gln137 3.71 Hg C X:Gln137 3.36 Hg CA X:Gln137 4.10 Hg N X:Pro138 3.89 Hg CD X:Pro138 4.89 Hg CA X:Pro138 4.10 Hg CB X:Leu204 4.98 Hg C X:Leu204 4.89 Hg O X:Glu205 2.99 Hg N X:Glu205 4.23 Hg CB X:Glu205 4.95 Hg C X:Glu205 3.37 Hg CA X:Glu205 4.35 Hg N X:Cys206 3.67 Hg CB X:Cys206 3.22 Hg CB X:Cys206 2.86 Hg SG X:Cys206 4.68 Hg SG X:Cys206 1.49 Hg C X:Cys206 4.88 Hg CA X:Cys206 3.43 Hg CA X:Cys206 3.36 Hg C6 X:Bez301 4.46 Hg C5 X:Bez301 3.14 Hg C4 X:Bez301 2.25 Hg C3 X:Bez301 3.21 Hg C2 X:Bez301 4.52 Hg O X:Hoh342 4.03 Hg O X:Hoh413 4.91 interactive model: