Mercury in the structure of Atomic Structure Of the N-Terminal SH3 Domain of Mouse Beta Pix,P21-Activated Kinase (Pak)-Interacting Exchange Factor (pdb 2esw)

The binding sites of Mercury atom in the structure of Atomic Structure Of the N-Terminal SH3 Domain of Mouse Beta Pix,P21-Activated Kinase (Pak)-Interacting Exchange Factor (pdb code 2esw). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 2esw structure was solved by Z.RAO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-2.0 Space group P3221 a (A) 88.287 b (A) 88.287 c (A) 40.558 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 23.2 Rfree (%) 25.4 Mercury Binding Sites: Mercury binding site 1 out of 6 in 2esw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 2esw. 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: Leu23, A: Ser24, A: Asp29, A: His46, A: Asn47, A: Arg49, A: Cl1008, conact list: Atom Atom Distance (A) Hg CD2 A:Leu23 4.87 Hg O A:Ser24 4.15 Hg OD2 A:Asp29 4.88 Hg O A:His46 3.34 Hg NE2 A:His46 3.28 Hg CB A:His46 3.61 Hg ND1 A:His46 4.29 Hg CD2 A:His46 2.27 Hg C A:His46 3.87 Hg CE1 A:His46 4.34 Hg CG A:His46 3.16 Hg CA A:His46 4.41 Hg N A:Asn47 4.58 Hg CB A:Asn47 4.06 Hg CA A:Asn47 4.89 Hg CB A:Arg49 4.93 Hg CD A:Arg49 4.49 Hg CZ A:Arg49 3.20 Hg CG A:Arg49 4.86 Hg NE A:Arg49 3.18 Hg NH2 A:Arg49 2.51 Hg NH1 A:Arg49 4.43 Hg CL A:Cl1008 3.54 interactive model: Mercury binding site 2 out of 6 in 2esw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 2esw. 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: Gly39, A: Trp41, A: Hoh1019, conact list: Atom Atom Distance (A) Hg O A:Gly39 4.01 Hg CD1 A:Trp41 2.99 Hg CD2 A:Trp41 4.57 Hg CG A:Trp41 4.28 Hg CZ2 A:Trp41 4.23 Hg CE2 A:Trp41 3.56 Hg NE1 A:Trp41 2.34 Hg O A:Hoh1019 4.67 interactive model: Mercury binding site 3 out of 6 in 2esw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 2esw. 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: His46, A: Asn47, B: Gly39, B: Gly40, A: Cl1009, B: Hg1002, B: Cl1007, A: Hoh1011, A: Hoh1013, A: Hoh1031, B: Hoh1012, B: Hoh1065, conact list: Atom Atom Distance (A) Hg NE2 A:His46 3.53 Hg ND1 A:His46 3.94 Hg CD2 A:His46 4.68 Hg CE1 A:His46 2.98 Hg CG A:His46 4.89 Hg CB A:Asn47 4.68 Hg O B:Gly39 4.38 Hg C B:Gly39 4.48 Hg O B:Gly40 4.65 Hg N B:Gly40 4.09 Hg C B:Gly40 4.44 Hg CA B:Gly40 3.36 Hg CL A:Cl1009 3.20 Hg HG B:Hg1002 4.25 Hg CL B:Cl1007 3.25 Hg O A:Hoh1011 4.90 Hg O A:Hoh1013 3.69 Hg O A:Hoh1031 3.42 Hg O B:Hoh1012 4.15 Hg O B:Hoh1065 4.32 interactive model: Mercury binding site 4 out of 6 in 2esw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Mercury in the PDB 2esw. 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: B: Gly39, B: Gly40, B: Trp41, A: Hg1004, B: Cl1007, A: Hoh1049, B: Hoh1012, B: Hoh1052, conact list: Atom Atom Distance (A) Hg O B:Gly39 4.21 Hg CA B:Gly40 4.88 Hg CD1 B:Trp41 3.12 Hg CD2 B:Trp41 4.42 Hg CG B:Trp41 4.31 Hg CZ2 B:Trp41 3.84 Hg CE2 B:Trp41 3.32 Hg NE1 B:Trp41 2.27 Hg HG A:Hg1004 4.25 Hg CL B:Cl1007 4.18 Hg O A:Hoh1049 4.47 Hg O B:Hoh1012 3.17 Hg O B:Hoh1052 4.47 interactive model: Mercury binding site 5 out of 6 in 2esw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Mercury in the PDB 2esw. 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: B: Leu23, B: Ser24, B: His46, B: Asn47, B: Arg49, B: Hoh1014, B: Hoh1015, conact list: Atom Atom Distance (A) Hg CD1 B:Leu23 4.45 Hg O B:Ser24 4.00 Hg O B:His46 3.48 Hg NE2 B:His46 3.33 Hg CB B:His46 3.78 Hg ND1 B:His46 4.17 Hg CD2 B:His46 2.57 Hg C B:His46 4.06 Hg CE1 B:His46 4.20 Hg CG B:His46 3.26 Hg CA B:His46 4.55 Hg N B:Asn47 4.81 Hg CB B:Asn47 4.14 Hg ND2 B:Asn47 4.96 Hg OD1 B:Asn47 4.58 Hg CG B:Asn47 4.39 Hg CB B:Arg49 4.96 Hg O B:Hoh1014 3.79 Hg O B:Hoh1015 4.09 interactive model: Mercury binding site 6 out of 6 in 2esw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Mercury in the PDB 2esw. 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: B: Asp29, B: Val30, B: His46, B: Asn47, B: Hoh1008, B: Hoh1015, B: Hoh1036, B: Hoh1044, B: Hoh1055, B: Hoh1056, B: Hoh1063, conact list: Atom Atom Distance (A) Hg CB B:Asp29 4.45 Hg OD2 B:Asp29 4.46 Hg OD1 B:Asp29 3.76 Hg CG B:Asp29 4.00 Hg CA B:Asp29 4.59 Hg N B:Val30 4.74 Hg NE2 B:His46 3.03 Hg ND1 B:His46 3.22 Hg CD2 B:His46 4.25 Hg CE1 B:His46 2.18 Hg CG B:His46 4.34 Hg OD1 B:Asn47 3.74 Hg CG B:Asn47 4.94 Hg O B:Hoh1008 3.41 Hg O B:Hoh1015 4.49 Hg O B:Hoh1036 3.50 Hg O B:Hoh1044 3.64 Hg O B:Hoh1055 4.67 Hg O B:Hoh1056 3.57 Hg O B:Hoh1063 3.72 interactive model: