Mercury in the structure of Staphylocoagulase-Prethrombin-2 Complex (pdb 1nu9)

The binding sites of Mercury atom in the structure of Staphylocoagulase-Prethrombin-2 Complex (pdb code 1nu9). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 1nu9 structure was solved by R.FRIEDRICH, W.BODE, P.FUENTES-PRIOR, P.PANIZZI, P.E.BOCK, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.2 Space group C121 a (A) 181.160 b (A) 102.340 c (A) 135.540 alpha (°) 90.00 beta (°) 129.91 gamma (°) 90.00 Rfactor (%) 21 Rfree (%) 25.3 Mercury Binding Sites: Mercury binding site 1 out of 4 in 1nu9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 1nu9. 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: C: Asp106, A: 0zj299, C: Hg996, A: Hoh391, conact list: Atom Atom Distance (A) Hg CB C:Asp106 4.19 Hg OD2 C:Asp106 2.87 Hg OD1 C:Asp106 3.99 Hg CG C:Asp106 3.44 Hg C1 A:0zj299 3.96 Hg C2 A:0zj299 3.21 Hg S2 A:0zj299 2.58 Hg O2 A:0zj299 4.06 Hg HG C:Hg996 3.38 Hg O A:Hoh391 4.78 interactive model: Mercury binding site 2 out of 4 in 1nu9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 1nu9. 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: Gly216, A: Glu217, A: Gly219, A: Arg221, C: Asp106, A: 0zj299, C: Hg999, A: Hoh378, A: Hoh384, A: Hoh391, C: Hoh2143, conact list: Atom Atom Distance (A) Hg O A:Gly216 4.88 Hg CB A:Glu217 4.12 Hg C A:Glu217 4.59 Hg CG A:Glu217 4.26 Hg CA A:Glu217 4.06 Hg N A:Gly219 4.32 Hg NH2 A:Arg221 4.96 Hg CB C:Asp106 4.94 Hg OD2 C:Asp106 3.96 Hg OD1 C:Asp106 3.16 Hg CG C:Asp106 3.78 Hg N A:0zj299 4.10 Hg CB A:0zj299 4.89 Hg C1 A:0zj299 4.02 Hg C2 A:0zj299 3.83 Hg S2 A:0zj299 2.25 Hg CA A:0zj299 4.97 Hg O2 A:0zj299 4.66 Hg HG C:Hg999 3.38 Hg O A:Hoh378 2.98 Hg O A:Hoh384 4.87 Hg O A:Hoh391 2.81 Hg O C:Hoh2143 4.86 interactive model: Mercury binding site 3 out of 4 in 1nu9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 1nu9. 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: F: Asp106, D: 0zj299, F: Hg997, conact list: Atom Atom Distance (A) Hg CB F:Asp106 4.24 Hg OD2 F:Asp106 3.54 Hg OD1 F:Asp106 3.45 Hg CG F:Asp106 3.48 Hg N D:0zj299 4.96 Hg C1 D:0zj299 3.87 Hg C2 D:0zj299 3.09 Hg S2 D:0zj299 2.54 Hg O2 D:0zj299 3.94 Hg HG F:Hg997 3.28 interactive model: Mercury binding site 4 out of 4 in 1nu9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Mercury in the PDB 1nu9. 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: D: Gly216, D: Glu217, D: Gly219, D: Arg221, F: Asp106, D: 0zj299, F: Hg998, D: Hoh384, D: Hoh389, F: Hoh2225, conact list: Atom Atom Distance (A) Hg O D:Gly216 4.78 Hg CB D:Glu217 4.23 Hg C D:Glu217 4.68 Hg CG D:Glu217 4.18 Hg CA D:Glu217 4.12 Hg N D:Gly219 4.35 Hg NH2 D:Arg221 4.74 Hg OD2 F:Asp106 4.18 Hg OD1 F:Asp106 2.90 Hg CG F:Asp106 3.86 Hg N D:0zj299 4.05 Hg CB D:0zj299 4.82 Hg C1 D:0zj299 3.85 Hg C2 D:0zj299 3.68 Hg S2 D:0zj299 2.16 Hg CA D:0zj299 4.90 Hg O2 D:0zj299 4.40 Hg HG F:Hg998 3.28 Hg O D:Hoh384 3.26 Hg O D:Hoh389 2.87 Hg O F:Hoh2225 4.75 interactive model: