Mercury in the structure of Crystal Structure of Human N-Acetylgalactosaminyltransferase (Gta) Complexed With Lactose (pdb 1zi1)

The binding sites of Mercury atom in the structure of Crystal Structure of Human N-Acetylgalactosaminyltransferase (Gta) Complexed With Lactose (pdb code 1zi1). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 1zi1 structure was solved by J.A.LETTS, N.L.ROSE, Y.R.FANG, C.H.BARRY, S.N.BORISOVA, N.O.SETO, M.M.PALCIC, S.V.EVANS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.6 Space group C2221 a (A) 52.600 b (A) 149.400 c (A) 79.600 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.5 Rfree (%) 22.8 Mercury Binding Sites: Mercury binding site 1 out of 5 in 1zi1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 1zi1. 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: Leu280, A: Cys284, A: Asp302, A: His305, A: Leu306, A: Hg402, A: Hg405, conact list: Atom Atom Distance (A) Hg O A:Leu280 4.58 Hg CD2 A:Leu280 3.53 Hg CG A:Leu280 4.61 Hg CB A:Cys284 3.10 Hg SG A:Cys284 2.49 Hg CA A:Cys284 4.59 Hg O A:Asp302 3.71 Hg CB A:Asp302 4.89 Hg C A:Asp302 4.60 Hg CA A:Asp302 4.94 Hg O A:His305 4.79 Hg CB A:His305 4.54 Hg C A:His305 4.34 Hg N A:Leu306 3.75 Hg CB A:Leu306 3.81 Hg CD1 A:Leu306 4.32 Hg CG A:Leu306 4.72 Hg CA A:Leu306 3.73 Hg HG A:Hg402 4.87 Hg HG A:Hg405 4.91 interactive model: Mercury binding site 2 out of 5 in 1zi1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 1zi1. 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: Leu280, A: Ala283, A: Cys284, A: Ala287, A: His305, A: Leu306, A: Tyr309, A: Hg401, conact list: Atom Atom Distance (A) Hg O A:Leu280 4.56 Hg O A:Ala283 4.12 Hg C A:Ala283 3.84 Hg CB A:Ala283 4.20 Hg CA A:Ala283 4.69 Hg N A:Cys284 3.42 Hg CB A:Cys284 3.48 Hg SG A:Cys284 2.55 Hg C A:Cys284 4.69 Hg CA A:Cys284 3.29 Hg CB A:Ala287 4.68 Hg O A:His305 3.15 Hg CB A:His305 3.89 Hg CD2 A:His305 4.87 Hg C A:His305 3.81 Hg CG A:His305 4.77 Hg CA A:His305 4.26 Hg N A:Leu306 4.69 Hg N A:Tyr309 4.29 Hg CB A:Tyr309 3.56 Hg CD1 A:Tyr309 4.03 Hg CG A:Tyr309 4.19 Hg CA A:Tyr309 4.31 Hg HG A:Hg401 4.87 interactive model: Mercury binding site 3 out of 5 in 1zi1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 1zi1. 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: Cys80, A: Gly98, A: Thr99, A: Hoh546, A: Hoh589, A: Hoh621, conact list: Atom Atom Distance (A) Hg O A:Cys80 3.89 Hg N A:Cys80 4.55 Hg CB A:Cys80 3.27 Hg SG A:Cys80 2.65 Hg C A:Cys80 3.98 Hg CA A:Cys80 3.33 Hg O A:Gly98 2.64 Hg C A:Gly98 3.72 Hg CA A:Gly98 4.73 Hg O A:Thr99 4.97 Hg N A:Thr99 4.43 Hg C A:Thr99 4.87 Hg CA A:Thr99 4.29 Hg O A:Hoh546 4.43 Hg O A:Hoh589 4.10 Hg O A:Hoh621 3.17 interactive model: Mercury binding site 4 out of 5 in 1zi1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Mercury in the PDB 1zi1. 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: Thr119, A: Leu207, A: Cys209, A: Phe270, A: Val277, A: Cl406, conact list: Atom Atom Distance (A) Hg CB A:Thr119 3.86 Hg CG2 A:Thr119 3.98 Hg OG1 A:Thr119 2.84 Hg CD1 A:Leu207 4.95 Hg N A:Cys209 4.73 Hg CB A:Cys209 3.29 Hg SG A:Cys209 2.39 Hg CA A:Cys209 4.23 Hg CZ A:Phe270 4.93 Hg CG1 A:Val277 4.30 Hg CL A:Cl406 3.82 interactive model: Mercury binding site 5 out of 5 in 1zi1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Mercury in the PDB 1zi1. 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: Thr281, A: Cys284, A: His285, A: Met288, A: Asp302, A: Hg401, conact list: Atom Atom Distance (A) Hg O A:Thr281 4.86 Hg O A:Cys284 3.78 Hg CB A:Cys284 3.80 Hg C A:Cys284 3.71 Hg CA A:Cys284 4.41 Hg N A:His285 3.74 Hg CB A:His285 4.59 Hg CA A:His285 3.87 Hg CB A:Met288 4.56 Hg CE A:Met288 4.47 Hg CG A:Met288 3.82 Hg SD A:Met288 2.82 Hg CB A:Asp302 4.82 Hg OD2 A:Asp302 3.32 Hg OD1 A:Asp302 4.95 Hg CG A:Asp302 4.19 Hg HG A:Hg401 4.91 interactive model: