Mercury in the structure of Crystal Structure Of The Ankyrin Binding Domain Of Human Erythroid Beta Spectrin (Repeats 13-15) in Complex With the Spectrin Binding Domain of Human Erythroid Ankyrin (ZU5-Ank), Emts Derivative (pdb 3kbu)

The binding sites of Mercury atom in the structure of Crystal Structure Of The Ankyrin Binding Domain Of Human Erythroid Beta Spectrin (Repeats 13-15) in Complex With the Spectrin Binding Domain of Human Erythroid Ankyrin (ZU5-Ank), Emts Derivative (pdb code 3kbu). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 3kbu structure was solved by J.J.IPSARO, A.MONDRAGON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 37.8-2.8 Space group P212121 a (A) 90.130 b (A) 98.540 c (A) 137.930 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 22.5 Rfree (%) 27.7 Mercury Binding Sites: Mercury binding site 1 out of 8 in 3kbu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 3kbu. 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: C: Cys943, C: Ala944, C: Ala945, C: Thr947, C: Gln984, C: Phe985, conact list: Atom Atom Distance (A) Hg CB C:Cys943 3.57 Hg SG C:Cys943 2.26 Hg C C:Cys943 4.47 Hg CA C:Cys943 3.92 Hg N C:Ala944 4.28 Hg O C:Ala945 4.41 Hg CB C:Thr947 3.70 Hg CG2 C:Thr947 3.84 Hg OG1 C:Thr947 3.08 Hg O C:Gln984 4.59 Hg CD1 C:Phe985 3.72 Hg CZ C:Phe985 4.36 Hg CE1 C:Phe985 3.46 Hg CG C:Phe985 4.78 interactive model: Mercury binding site 2 out of 8 in 3kbu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 3kbu. 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: D: His995, D: Leu1006, D: Val1051, D: Cys1052, D: Arg1053, conact list: Atom Atom Distance (A) Hg NE2 D:His995 4.89 Hg CD2 D:His995 4.98 Hg O D:Leu1006 4.94 Hg CB D:Leu1006 3.99 Hg CD1 D:Leu1006 3.67 Hg CG D:Leu1006 4.51 Hg O D:Val1051 4.80 Hg N D:Cys1052 4.81 Hg CB D:Cys1052 3.58 Hg SG D:Cys1052 2.36 Hg C D:Cys1052 4.98 Hg CA D:Cys1052 3.89 Hg N D:Arg1053 4.94 interactive model: Mercury binding site 3 out of 8 in 3kbu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 3kbu. 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: D: Phe913, D: Leu914, D: Leu934, D: Cys951, D: Arg952, D: Leu953, conact list: Atom Atom Distance (A) Hg CE2 D:Phe913 3.74 Hg CD2 D:Phe913 4.87 Hg CZ D:Phe913 4.10 Hg O D:Leu914 4.70 Hg CB D:Leu934 4.91 Hg CD1 D:Leu934 3.69 Hg CD2 D:Leu934 3.56 Hg CG D:Leu934 4.18 Hg O D:Cys951 3.05 Hg CB D:Cys951 3.46 Hg SG D:Cys951 2.35 Hg C D:Cys951 3.52 Hg CA D:Cys951 4.11 Hg N D:Arg952 4.17 Hg C D:Arg952 4.66 Hg CA D:Arg952 4.44 Hg N D:Leu953 4.83 Hg CD1 D:Leu953 4.31 Hg CD2 D:Leu953 3.94 Hg CG D:Leu953 4.00 interactive model: Mercury binding site 4 out of 8 in 3kbu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Mercury in the PDB 3kbu. 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: D: Cys943, D: Ala944, D: Ala945, D: Thr947, D: Gln984, D: Phe985, conact list: Atom Atom Distance (A) Hg CB D:Cys943 3.52 Hg SG D:Cys943 2.28 Hg C D:Cys943 4.51 Hg CA D:Cys943 3.86 Hg N D:Ala944 4.36 Hg O D:Ala945 4.59 Hg CB D:Thr947 3.87 Hg CG2 D:Thr947 3.88 Hg OG1 D:Thr947 3.62 Hg O D:Gln984 4.62 Hg CD1 D:Phe985 3.55 Hg CZ D:Phe985 4.16 Hg CE1 D:Phe985 3.25 Hg CG D:Phe985 4.63 interactive model: Mercury binding site 5 out of 8 in 3kbu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Mercury in the PDB 3kbu. 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: C: Leu1006, C: Val1008, C: Cys1052, C: Arg1053, conact list: Atom Atom Distance (A) Hg O C:Leu1006 4.63 Hg CB C:Leu1006 3.93 Hg CD1 C:Leu1006 4.07 Hg C C:Leu1006 4.86 Hg CG C:Leu1006 4.69 Hg CG2 C:Val1008 4.97 Hg N C:Cys1052 4.90 Hg CB C:Cys1052 3.39 Hg SG C:Cys1052 2.36 Hg C C:Cys1052 4.95 Hg CA C:Cys1052 3.91 Hg N C:Arg1053 4.95 interactive model: Mercury binding site 6 out of 8 in 3kbu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Mercury in the PDB 3kbu. 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: C: Phe913, C: Leu914, C: Leu934, C: Cys951, C: Arg952, C: Leu953, conact list: Atom Atom Distance (A) Hg CE2 C:Phe913 3.69 Hg CD2 C:Phe913 4.81 Hg CZ C:Phe913 4.12 Hg O C:Leu914 4.70 Hg CD1 C:Leu934 3.50 Hg CD2 C:Leu934 3.29 Hg CG C:Leu934 4.03 Hg O C:Cys951 2.73 Hg N C:Cys951 4.87 Hg CB C:Cys951 3.30 Hg SG C:Cys951 2.38 Hg C C:Cys951 3.30 Hg CA C:Cys951 3.88 Hg N C:Arg952 4.09 Hg C C:Arg952 4.70 Hg CA C:Arg952 4.50 Hg N C:Leu953 4.96 Hg CD1 C:Leu953 4.53 Hg CD2 C:Leu953 4.09 Hg CG C:Leu953 4.22 interactive model: Mercury binding site 7 out of 8 in 3kbu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Mercury in the PDB 3kbu. 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: Gln1630, A: Lys1676, A: Ala1679, A: Cys1680, conact list: Atom Atom Distance (A) Hg NE2 A:Gln1630 3.92 Hg OE1 A:Gln1630 4.26 Hg CD A:Gln1630 3.93 Hg CG A:Gln1630 4.29 Hg O A:Lys1676 2.93 Hg CB A:Lys1676 4.27 Hg CE A:Lys1676 3.92 Hg CD A:Lys1676 4.89 Hg C A:Lys1676 3.83 Hg CG A:Lys1676 4.56 Hg CA A:Lys1676 4.07 Hg NZ A:Lys1676 4.90 Hg O A:Ala1679 4.85 Hg C A:Ala1679 4.25 Hg CB A:Ala1679 4.07 Hg CA A:Ala1679 4.67 Hg N A:Cys1680 3.68 Hg CB A:Cys1680 3.79 Hg SG A:Cys1680 2.43 Hg CA A:Cys1680 4.00 interactive model: Mercury binding site 8 out of 8 in 3kbu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Mercury in the PDB 3kbu. 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: Gln1630, B: Lys1676, B: Ala1679, B: Cys1680, conact list: Atom Atom Distance (A) Hg NE2 B:Gln1630 3.69 Hg OE1 B:Gln1630 4.24 Hg CD B:Gln1630 3.78 Hg CG B:Gln1630 4.12 Hg O B:Lys1676 3.09 Hg CB B:Lys1676 4.30 Hg CE B:Lys1676 4.33 Hg C B:Lys1676 3.98 Hg CG B:Lys1676 4.72 Hg CA B:Lys1676 4.13 Hg O B:Ala1679 4.85 Hg C B:Ala1679 4.15 Hg CB B:Ala1679 3.85 Hg CA B:Ala1679 4.53 Hg N B:Cys1680 3.57 Hg CB B:Cys1680 3.79 Hg SG B:Cys1680 2.39 Hg CA B:Cys1680 3.92 interactive model: