Mercury in the structure of Structural Basis For Substrate Recognition By A Novel Legionella Phosphoinositide Phosphatase (pdb 4fyf)

The binding sites of Mercury atom in the structure of Structural Basis For Substrate Recognition By A Novel Legionella Phosphoinositide Phosphatase (pdb code 4fyf). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 4fyf structure was solved by F.S.HSU, W.ZHU, L.BRENNAN, L.TAO, Z.Q.LUO, Y.MAO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 47.2-2.4 Space group P212121 a (A) 71.835 b (A) 115.709 c (A) 125.114 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.1 Rfree (%) 27 Mercury Binding Sites: Mercury binding site 1 out of 3 in 4fyf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 4fyf. 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: Cys206, A: Gly207, A: Met245, A: Thr303, conact list: Atom Atom Distance (A) Hg O A:Cys206 3.06 Hg N A:Cys206 4.57 Hg CB A:Cys206 3.07 Hg SG A:Cys206 2.81 Hg C A:Cys206 3.42 Hg CA A:Cys206 3.83 Hg N A:Gly207 4.24 Hg CA A:Gly207 4.63 Hg O A:Met245 4.82 Hg CB A:Met245 3.74 Hg CE A:Met245 3.67 Hg C A:Met245 4.90 Hg CG A:Met245 3.44 Hg SD A:Met245 3.33 Hg CA A:Met245 4.97 Hg CB A:Thr303 4.13 Hg CG2 A:Thr303 3.79 Hg OG1 A:Thr303 3.54 interactive model: Mercury binding site 2 out of 3 in 4fyf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 4fyf. 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: His263, A: Ser632, A: Cys635, A: Glu636, conact list: Atom Atom Distance (A) Hg ND1 A:His263 4.98 Hg O A:Ser632 4.34 Hg O A:Cys635 3.35 Hg N A:Cys635 4.87 Hg CB A:Cys635 2.95 Hg SG A:Cys635 2.61 Hg C A:Cys635 3.23 Hg CA A:Cys635 3.72 Hg N A:Glu636 3.57 Hg OE2 A:Glu636 4.45 Hg CD A:Glu636 4.74 Hg CG A:Glu636 4.90 Hg CA A:Glu636 4.20 interactive model: Mercury binding site 3 out of 3 in 4fyf Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 4fyf. 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: Val451, A: Leu455, A: His597, A: Phe598, A: Ser601, A: Cys602, conact list: Atom Atom Distance (A) Hg CG1 A:Val451 4.37 Hg CD1 A:Leu455 3.35 Hg CD2 A:Leu455 4.43 Hg CG A:Leu455 4.44 Hg O A:His597 4.90 Hg O A:Phe598 2.86 Hg CB A:Phe598 4.83 Hg CE2 A:Phe598 3.99 Hg CD1 A:Phe598 4.26 Hg CD2 A:Phe598 3.99 Hg CZ A:Phe598 4.13 Hg C A:Phe598 3.90 Hg CE1 A:Phe598 4.26 Hg CG A:Phe598 4.14 Hg CA A:Phe598 4.27 Hg CB A:Ser601 3.85 Hg OG A:Ser601 3.47 Hg C A:Ser601 4.14 Hg CA A:Ser601 4.54 Hg N A:Cys602 3.35 Hg CB A:Cys602 3.64 Hg SG A:Cys602 2.66 Hg CA A:Cys602 3.80 interactive model: