Mercury in the structure of Crystal Structure of Merb Complexed With Mercury (pdb 3fn8)

The binding sites of Mercury atom in the structure of Crystal Structure of Merb Complexed With Mercury (pdb code 3fn8). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 3fn8 structure was solved by C.MOMANY, A.SUMMERS, C.CAGLE, J.TESKE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 46.3-1.9 Space group P1211 a (A) 38.638 b (A) 88.972 c (A) 54.680 alpha (°) 90.00 beta (°) 97.16 gamma (°) 90.00 Rfactor (%) 18.4 Rfree (%) 24.8 Mercury Binding Sites: Mercury binding site 1 out of 2 in 3fn8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 3fn8. 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: Trp95, A: Cys96, A: Asp99, A: Phe158, A: Cys159, A: Gol222, A: Hoh255, A: Hoh263, conact list: Atom Atom Distance (A) Hg CB A:Trp95 4.15 Hg C A:Trp95 4.25 Hg CA A:Trp95 4.76 Hg O A:Trp95 4.64 Hg N A:Cys96 3.96 Hg CB A:Cys96 3.24 Hg SG A:Cys96 2.37 Hg CA A:Cys96 4.18 Hg CB A:Asp99 4.56 Hg OD2 A:Asp99 2.87 Hg OD1 A:Asp99 3.42 Hg CG A:Asp99 3.35 Hg CE2 A:Phe158 3.90 Hg CD2 A:Phe158 3.80 Hg N A:Cys159 4.32 Hg CB A:Cys159 3.40 Hg SG A:Cys159 2.34 Hg C A:Cys159 4.87 Hg CA A:Cys159 3.68 Hg O1 A:Gol222 4.18 Hg O A:Hoh255 4.27 Hg O A:Hoh263 2.48 interactive model: Mercury binding site 2 out of 2 in 3fn8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 3fn8. 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: B: Trp95, B: Cys96, B: Asp99, B: Phe158, B: Cys159, B: Gol222, B: Hoh389, conact list: Atom Atom Distance (A) Hg CB B:Trp95 4.23 Hg C B:Trp95 4.39 Hg CA B:Trp95 4.87 Hg O B:Trp95 4.92 Hg N B:Cys96 3.92 Hg CB B:Cys96 3.21 Hg SG B:Cys96 2.33 Hg C B:Cys96 4.87 Hg CA B:Cys96 4.14 Hg N B:Asp99 4.91 Hg CB B:Asp99 4.49 Hg OD2 B:Asp99 2.89 Hg OD1 B:Asp99 2.90 Hg CG B:Asp99 3.16 Hg CE2 B:Phe158 4.13 Hg CD2 B:Phe158 3.97 Hg N B:Cys159 4.40 Hg CB B:Cys159 3.30 Hg SG B:Cys159 2.14 Hg C B:Cys159 4.91 Hg CA B:Cys159 3.72 Hg C1 B:Gol222 4.72 Hg O1 B:Gol222 4.30 Hg O B:Hoh389 3.61 interactive model: