Mercury in the structure of Crystal Structure of Human N-Acetylgalactosaminyltransferase (Gta) Complexed With Beta-Methyllactoside (pdb 2a8w)

The binding sites of Mercury atom in the structure of Crystal Structure of Human N-Acetylgalactosaminyltransferase (Gta) Complexed With Beta-Methyllactoside (pdb code 2a8w). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 2a8w 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) 52.620 b (A) 150.090 c (A) 79.550 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21 Rfree (%) 23.2 Mercury Binding Sites: Mercury binding site 1 out of 5 in 2a8w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 2a8w. 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: Hg405, A: Hoh717, A: Hoh718, conact list: Atom Atom Distance (A) Hg O A:Leu280 4.66 Hg CD2 A:Leu280 3.41 Hg CG A:Leu280 4.58 Hg CB A:Cys284 3.11 Hg SG A:Cys284 2.45 Hg CA A:Cys284 4.60 Hg O A:Asp302 3.73 Hg CB A:Asp302 4.94 Hg C A:Asp302 4.66 Hg CA A:Asp302 4.99 Hg O A:His305 4.82 Hg CB A:His305 4.51 Hg C A:His305 4.36 Hg N A:Leu306 3.77 Hg CB A:Leu306 3.87 Hg CD1 A:Leu306 4.42 Hg CG A:Leu306 4.80 Hg CA A:Leu306 3.76 Hg HG A:Hg405 4.80 Hg O A:Hoh717 2.67 Hg O A:Hoh718 4.92 interactive model: Mercury binding site 2 out of 5 in 2a8w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 2a8w. 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: Val120, A: Phe121, A: Cys209, A: Val210, A: Hg403, A: Cl406, A: Hoh543, A: Hoh700, conact list: Atom Atom Distance (A) Hg O A:Thr119 3.67 Hg CB A:Thr119 3.71 Hg CG2 A:Thr119 4.92 Hg OG1 A:Thr119 2.84 Hg C A:Thr119 3.94 Hg CA A:Thr119 4.50 Hg N A:Val120 4.38 Hg C A:Val120 4.96 Hg CA A:Val120 4.60 Hg CD1 A:Phe121 3.50 Hg CZ A:Phe121 4.49 Hg CE1 A:Phe121 3.24 Hg CG A:Phe121 4.87 Hg CB A:Cys209 3.59 Hg SG A:Cys209 4.48 Hg C A:Cys209 4.50 Hg CA A:Cys209 4.01 Hg O A:Val210 4.66 Hg N A:Val210 4.45 Hg HG A:Hg403 3.54 Hg CL A:Cl406 2.68 Hg O A:Hoh543 4.71 Hg O A:Hoh700 4.43 interactive model: Mercury binding site 3 out of 5 in 2a8w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 2a8w. 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: Val208, A: Cys209, A: Phe270, A: Val277, A: Hg402, A: Hoh700, conact list: Atom Atom Distance (A) Hg CB A:Thr119 3.89 Hg CG2 A:Thr119 3.99 Hg OG1 A:Thr119 2.86 Hg CD1 A:Leu207 4.88 Hg O A:Val208 4.99 Hg N A:Cys209 4.70 Hg CB A:Cys209 3.28 Hg SG A:Cys209 2.39 Hg CA A:Cys209 4.20 Hg CZ A:Phe270 4.96 Hg CG1 A:Val277 4.36 Hg HG A:Hg402 3.54 Hg O A:Hoh700 2.55 interactive model: Mercury binding site 4 out of 5 in 2a8w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Mercury in the PDB 2a8w. 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: Hoh630, A: Hoh680, A: Hoh697, A: Hoh727, conact list: Atom Atom Distance (A) Hg O A:Cys80 3.93 Hg N A:Cys80 4.35 Hg CB A:Cys80 3.05 Hg SG A:Cys80 2.73 Hg C A:Cys80 3.93 Hg CA A:Cys80 3.15 Hg O A:Gly98 2.73 Hg C A:Gly98 3.87 Hg CA A:Gly98 4.94 Hg O A:Thr99 4.94 Hg N A:Thr99 4.55 Hg C A:Thr99 4.86 Hg CA A:Thr99 4.29 Hg O A:Hoh630 4.47 Hg O A:Hoh680 4.29 Hg O A:Hoh697 3.89 Hg O A:Hoh727 2.39 interactive model: Mercury binding site 5 out of 5 in 2a8w Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Mercury in the PDB 2a8w. 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, A: Hoh714, A: Hoh715, conact list: Atom Atom Distance (A) Hg O A:Leu280 4.50 Hg O A:Ala283 4.12 Hg C A:Ala283 3.84 Hg CB A:Ala283 4.21 Hg CA A:Ala283 4.69 Hg N A:Cys284 3.38 Hg CB A:Cys284 3.43 Hg SG A:Cys284 2.48 Hg C A:Cys284 4.66 Hg CA A:Cys284 3.25 Hg CB A:Ala287 4.74 Hg O A:His305 3.18 Hg CB A:His305 3.93 Hg CD2 A:His305 4.92 Hg C A:His305 3.83 Hg CG A:His305 4.82 Hg CA A:His305 4.29 Hg N A:Leu306 4.68 Hg N A:Tyr309 4.32 Hg CB A:Tyr309 3.57 Hg CD1 A:Tyr309 4.04 Hg CG A:Tyr309 4.19 Hg CA A:Tyr309 4.33 Hg HG A:Hg401 4.80 Hg O A:Hoh714 3.60 Hg O A:Hoh715 2.62 interactive model: