Mercury in the structure of Crystal Structure Of Tungstate Complex of Escherichia Coli Phytase At pH 6.6 With Tungstate Bound At the Active Site and With HG2+ Cation Acting As An Intermolecular Bridge (pdb 1dko)

The binding sites of Mercury atom in the structure of Crystal Structure Of Tungstate Complex of Escherichia Coli Phytase At pH 6.6 With Tungstate Bound At the Active Site and With HG2+ Cation Acting As An Intermolecular Bridge (pdb code 1dko). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 1dko structure was solved by D.LIM, S.GOLOVAN, C.W.FORSBERG, Z.JIA, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 25.0-2.4 Space group P212121 a (A) 70.642 b (A) 74.952 c (A) 89.653 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.8 Rfree (%) 23.2 Mercury Binding Sites: Mercury binding site 1 out of 4 in 1dko Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 1dko. 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: Thr111, A: His113, A: Tyr289, A: Gly290, A: Hoh612, conact list: Atom Atom Distance (A) Hg CG2 A:Thr111 4.83 Hg NE2 A:His113 4.57 Hg CB A:His113 3.36 Hg ND1 A:His113 2.49 Hg CD2 A:His113 4.47 Hg CE1 A:His113 3.54 Hg CG A:His113 3.27 Hg CA A:His113 4.09 Hg O A:Tyr289 3.02 Hg C A:Tyr289 4.21 Hg O A:Gly290 4.91 Hg CA A:Gly290 4.85 Hg O A:Hoh612 2.93 interactive model: Mercury binding site 2 out of 4 in 1dko Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 1dko. 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: Arg16, A: Glu219, A: His250, A: Phe254, A: Asp304, A: Asp325, A: Thr327, A: Hoh631, conact list: Atom Atom Distance (A) Hg CD A:Arg16 4.88 Hg CZ A:Arg16 3.24 Hg NE A:Arg16 4.19 Hg NH2 A:Arg16 3.30 Hg NH1 A:Arg16 2.89 Hg OE1 A:Glu219 3.17 Hg OE2 A:Glu219 3.11 Hg CD A:Glu219 3.24 Hg CG A:Glu219 4.27 Hg NE2 A:His250 2.72 Hg ND1 A:His250 4.55 Hg CD2 A:His250 3.70 Hg CE1 A:His250 3.44 Hg CG A:His250 4.70 Hg CZ A:Phe254 4.59 Hg CE1 A:Phe254 4.97 Hg CB A:Asp304 3.92 Hg OD2 A:Asp304 4.99 Hg OD1 A:Asp304 2.94 Hg CG A:Asp304 3.83 Hg CB A:Asp325 4.99 Hg OD2 A:Asp325 2.74 Hg OD1 A:Asp325 3.58 Hg CG A:Asp325 3.55 Hg O A:Thr327 3.38 Hg CB A:Thr327 4.88 Hg OG1 A:Thr327 3.88 Hg C A:Thr327 4.37 Hg O A:Hoh631 3.99 interactive model: Mercury binding site 3 out of 4 in 1dko Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 1dko. 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: Thr277, A: His282, A: Pro283, A: Gln285, A: Lys286, A: Leu293, A: Pro294, conact list: Atom Atom Distance (A) Hg OG1 A:Thr277 4.35 Hg ND1 A:His282 4.37 Hg O A:Pro283 4.55 Hg O A:Gln285 4.01 Hg NE2 A:Gln285 3.51 Hg N A:Gln285 3.96 Hg CB A:Gln285 3.11 Hg CD A:Gln285 4.20 Hg C A:Gln285 3.58 Hg CG A:Gln285 4.08 Hg CA A:Gln285 3.75 Hg O A:Lys286 3.20 Hg N A:Lys286 3.68 Hg C A:Lys286 4.04 Hg CA A:Lys286 4.32 Hg O A:Leu293 2.73 Hg N A:Leu293 4.71 Hg CB A:Leu293 4.21 Hg C A:Leu293 3.60 Hg CA A:Leu293 4.41 Hg N A:Pro294 4.35 Hg CD A:Pro294 4.35 interactive model: Mercury binding site 4 out of 4 in 1dko Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Mercury in the PDB 1dko. 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: Ser10, A: Ala278, A: Leu279, A: Leu293, A: Pro294, A: Thr295, A: Ser296, A: Hoh630, A: Hoh843, conact list: Atom Atom Distance (A) Hg OG A:Ser10 3.98 Hg O A:Ala278 2.59 Hg C A:Ala278 3.44 Hg CB A:Ala278 3.76 Hg CA A:Ala278 3.62 Hg N A:Leu279 4.69 Hg CB A:Leu293 4.50 Hg CD2 A:Leu293 4.00 Hg C A:Leu293 4.97 Hg CG A:Leu293 4.79 Hg CA A:Leu293 4.58 Hg O A:Pro294 4.52 Hg N A:Pro294 4.32 Hg CB A:Pro294 3.41 Hg C A:Pro294 3.32 Hg CG A:Pro294 4.46 Hg CA A:Pro294 3.02 Hg O A:Thr295 4.32 Hg N A:Thr295 2.73 Hg CB A:Thr295 4.20 Hg OG1 A:Thr295 4.11 Hg C A:Thr295 4.10 Hg CA A:Thr295 3.83 Hg N A:Ser296 4.71 Hg O A:Hoh630 3.88 Hg O A:Hoh843 2.98 interactive model: