Mercury in the structure of Structure Of A Ternary Complex of Proteinase K, Mercury and A Substrate-Analogue Hexapeptide At 2.2 A Resolution (pdb 1pj8)

The binding sites of Mercury atom in the structure of Structure Of A Ternary Complex of Proteinase K, Mercury and A Substrate-Analogue Hexapeptide At 2.2 A Resolution (pdb code 1pj8). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 1pj8 structure was solved by A.K.SAXENA, T.P.SINGH, K.PETERS, S.FITTKAU, M.VISANJI, K.S.WILSON, C.BETZEL, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.2 Space group P43212 a (A) 68.280 b (A) 68.280 c (A) 107.870 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Mercury Binding Sites: Mercury binding site 1 out of 2 in 1pj8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 1pj8. 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: Asp39, A: His69, A: Gly70, A: Cys73, A: Ser132, A: Ser224, A: Met225, I: Pro282, A: Hg601, A: Hoh328, conact list: Atom Atom Distance (A) Hg CB A:Asp39 4.92 Hg OD2 A:Asp39 3.49 Hg OD1 A:Asp39 2.82 Hg CG A:Asp39 3.53 Hg O A:His69 2.90 Hg NE2 A:His69 2.79 Hg CB A:His69 3.72 Hg ND1 A:His69 2.82 Hg CD2 A:His69 2.78 Hg C A:His69 3.24 Hg CE1 A:His69 2.80 Hg CG A:His69 2.82 Hg CA A:His69 3.91 Hg N A:Gly70 3.84 Hg CA A:Gly70 4.19 Hg N A:Cys73 4.21 Hg CB A:Cys73 3.33 Hg SG A:Cys73 2.61 Hg CA A:Cys73 4.36 Hg O A:Ser132 4.62 Hg CB A:Ser132 3.78 Hg OG A:Ser132 4.26 Hg O A:Ser224 4.89 Hg CB A:Ser224 4.64 Hg CE A:Met225 4.08 Hg O I:Pro282 4.82 Hg HG A:Hg601 4.05 Hg O A:Hoh328 4.80 interactive model: Mercury binding site 2 out of 2 in 1pj8 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 1pj8. 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: His69, A: His72, A: Cys73, A: Thr76, A: Ile220, A: Ser224, A: Met225, A: Pro228, I: Pro282, A: Hg600, A: Hoh324, conact list: Atom Atom Distance (A) Hg O A:His69 3.94 Hg NE2 A:His69 4.88 Hg CD2 A:His69 4.53 Hg O A:His72 3.75 Hg NE2 A:His72 4.59 Hg CB A:His72 3.34 Hg ND1 A:His72 2.50 Hg CD2 A:His72 4.50 Hg C A:His72 3.33 Hg CE1 A:His72 3.53 Hg CG A:His72 3.29 Hg CA A:His72 3.95 Hg N A:Cys73 3.10 Hg CB A:Cys73 3.64 Hg SG A:Cys73 2.83 Hg C A:Cys73 4.76 Hg CA A:Cys73 3.30 Hg OG1 A:Thr76 4.79 Hg CD1 A:Ile220 4.44 Hg CG1 A:Ile220 4.82 Hg O A:Ser224 4.58 Hg C A:Ser224 4.98 Hg N A:Met225 4.82 Hg CB A:Met225 4.57 Hg CE A:Met225 2.39 Hg CG A:Met225 3.66 Hg SD A:Met225 3.28 Hg CA A:Met225 4.22 Hg CG A:Pro228 4.73 Hg O I:Pro282 4.75 Hg HG A:Hg600 4.05 Hg O A:Hoh324 2.75 interactive model: