Mercury in the structure of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex With Substrate (pdb 1j99)

The binding sites of Mercury atom in the structure of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex With Substrate (pdb code 1j99). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 1j99 structure was solved by P.H.REHSE, M.ZHOU, S.-X.LIN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 38.0-2.0 Space group P21212 a (A) 77.931 b (A) 137.976 c (A) 45.864 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 23.1 Rfree (%) 26.2 Mercury Binding Sites: Mercury binding site 1 out of 3 in 1j99 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 1j99. 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: Cys55, A: Trp65, A: Arg74, A: Hgi301, A: Hoh510, A: Hoh534, A: Hoh607, conact list: Atom Atom Distance (A) Hg O A:Cys55 4.38 Hg CB A:Cys55 3.44 Hg SG A:Cys55 2.27 Hg C A:Cys55 4.57 Hg CA A:Cys55 3.96 Hg CB A:Trp65 4.49 Hg CG A:Trp65 4.91 Hg CB A:Arg74 4.69 Hg CD A:Arg74 4.79 Hg I2 A:Hgi301 2.68 Hg HG A:Hgi301 0.00 Hg I1 A:Hgi301 2.54 Hg O A:Hoh510 4.57 Hg O A:Hoh534 3.45 Hg O A:Hoh607 4.51 interactive model: Mercury binding site 2 out of 3 in 1j99 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 1j99. 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: Phe150, A: Cys154, A: Leu269, A: Hgi302, conact list: Atom Atom Distance (A) Hg O A:Phe150 4.67 Hg CD1 A:Phe150 4.06 Hg CZ A:Phe150 4.36 Hg CE1 A:Phe150 3.47 Hg CB A:Cys154 3.22 Hg SG A:Cys154 2.32 Hg CA A:Cys154 4.70 Hg CD2 A:Leu269 4.01 Hg I2 A:Hgi302 2.42 Hg HG A:Hgi302 0.00 Hg I1 A:Hgi302 2.53 interactive model: Mercury binding site 3 out of 3 in 1j99 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 1j99. 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: Cys199, A: Gln200, A: Lys204, A: Thr205, A: Leu206, A: Hgi303, conact list: Atom Atom Distance (A) Hg O A:Cys199 3.33 Hg CB A:Cys199 3.23 Hg SG A:Cys199 2.26 Hg C A:Cys199 3.47 Hg CA A:Cys199 3.96 Hg NE2 A:Gln200 3.18 Hg N A:Gln200 3.98 Hg OE1 A:Gln200 4.84 Hg CD A:Gln200 4.17 Hg CG A:Gln200 4.92 Hg CA A:Gln200 4.41 Hg O A:Lys204 2.56 Hg N A:Lys204 4.67 Hg C A:Lys204 3.76 Hg CA A:Lys204 4.89 Hg N A:Thr205 4.46 Hg CA A:Thr205 4.25 Hg N A:Leu206 4.88 Hg I2 A:Hgi303 2.56 Hg HG A:Hgi303 0.00 Hg I1 A:Hgi303 2.56 interactive model: