Mercury in the structure of Epi-Isozizaene Synthase Complexed With Hg (pdb 3kbk)

The binding sites of Mercury atom in the structure of Epi-Isozizaene Synthase Complexed With Hg (pdb code 3kbk). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 3kbk structure was solved by J.A.AARON, X.LIN, D.E.CANE, D.W.CHRISTIANSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 37.7-1.9 Space group P1211 a (A) 51.693 b (A) 46.549 c (A) 75.551 alpha (°) 90.00 beta (°) 92.34 gamma (°) 90.00 Rfactor (%) 16.9 Rfree (%) 20.2 Mercury Binding Sites: Mercury binding site 1 out of 6 in 3kbk Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 3kbk. 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: Thr45, A: Tyr63, A: Ala64, A: Cys68, A: Thr70, A: Cl701, A: Hoh369, A: Hoh376, A: Hoh467, conact list: Atom Atom Distance (A) Hg CG2 A:Thr45 4.71 Hg O A:Tyr63 4.00 Hg CE2 A:Tyr63 3.60 Hg CD2 A:Tyr63 3.93 Hg CZ A:Tyr63 4.28 Hg C A:Tyr63 4.63 Hg CG A:Tyr63 4.84 Hg OH A:Tyr63 4.63 Hg N A:Ala64 4.78 Hg CB A:Ala64 4.87 Hg CA A:Ala64 4.24 Hg CB A:Cys68 3.22 Hg SG A:Cys68 2.43 Hg CA A:Cys68 4.68 Hg CB A:Thr70 4.51 Hg OG1 A:Thr70 4.14 Hg CL A:Cl701 2.63 Hg O A:Hoh369 4.24 Hg O A:Hoh376 3.62 Hg O A:Hoh467 3.68 interactive model: Mercury binding site 2 out of 6 in 3kbk Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 3kbk. 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: Leu231, A: Glu234, A: Trp238, A: Arg279, A: Val280, A: Glu282, A: Cys283, A: Hg802, A: Cl703, conact list: Atom Atom Distance (A) Hg CD2 A:Leu231 4.94 Hg OE1 A:Glu234 3.28 Hg OE2 A:Glu234 4.62 Hg CD A:Glu234 3.94 Hg CG A:Glu234 4.51 Hg CD1 A:Trp238 3.67 Hg CG A:Trp238 4.64 Hg CE2 A:Trp238 4.72 Hg NE1 A:Trp238 3.72 Hg O A:Arg279 2.97 Hg CB A:Arg279 4.57 Hg C A:Arg279 3.92 Hg CA A:Arg279 4.46 Hg N A:Val280 4.94 Hg O A:Glu282 4.84 Hg CB A:Glu282 4.47 Hg C A:Glu282 4.18 Hg CG A:Glu282 4.75 Hg CA A:Glu282 4.85 Hg N A:Cys283 3.35 Hg CB A:Cys283 3.42 Hg SG A:Cys283 2.41 Hg CA A:Cys283 3.53 Hg HG A:Hg802 0.00 Hg HG A:Hg802 1.43 Hg CL A:Cl703 2.47 interactive model: Mercury binding site 3 out of 6 in 3kbk Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 3kbk. 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: Leu231, A: Glu234, A: Trp238, A: Arg279, A: Glu282, A: Cys283, A: Glu286, A: Hg802, A: Cl703, A: Hoh668, conact list: Atom Atom Distance (A) Hg CD2 A:Leu231 3.71 Hg OE1 A:Glu234 2.68 Hg CB A:Glu234 4.44 Hg OE2 A:Glu234 3.42 Hg CD A:Glu234 3.01 Hg CG A:Glu234 3.81 Hg CD1 A:Trp238 4.13 Hg NE1 A:Trp238 4.07 Hg O A:Arg279 4.31 Hg C A:Glu282 4.71 Hg N A:Cys283 3.93 Hg CB A:Cys283 3.54 Hg SG A:Cys283 2.31 Hg CA A:Cys283 3.62 Hg OE1 A:Glu286 4.91 Hg HG A:Hg802 1.43 Hg HG A:Hg802 0.00 Hg CL A:Cl703 3.11 Hg O A:Hoh668 4.95 interactive model: Mercury binding site 4 out of 6 in 3kbk Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Mercury in the PDB 3kbk. 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: Tyr239, A: Asn240, A: Cys243, A: His333, A: Cl704, A: Hoh692, conact list: Atom Atom Distance (A) Hg O A:Tyr239 3.35 Hg CB A:Tyr239 4.48 Hg CE2 A:Tyr239 3.34 Hg CD1 A:Tyr239 4.49 Hg CD2 A:Tyr239 3.17 Hg CZ A:Tyr239 4.09 Hg C A:Tyr239 3.79 Hg CE1 A:Tyr239 4.62 Hg CG A:Tyr239 3.83 Hg OH A:Tyr239 4.85 Hg CA A:Tyr239 4.76 Hg O A:Asn240 4.94 Hg N A:Asn240 4.03 Hg CB A:Asn240 4.85 Hg C A:Asn240 4.85 Hg OD1 A:Asn240 4.76 Hg CA A:Asn240 3.93 Hg N A:Cys243 4.65 Hg CB A:Cys243 3.15 Hg SG A:Cys243 2.52 Hg CA A:Cys243 4.49 Hg NE2 A:His333 3.82 Hg CB A:His333 3.90 Hg ND1 A:His333 3.29 Hg CD2 A:His333 3.70 Hg CE1 A:His333 3.59 Hg CG A:His333 3.35 Hg CL A:Cl704 2.49 Hg O A:Hoh692 3.16 interactive model: Mercury binding site 5 out of 6 in 3kbk Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Mercury in the PDB 3kbk. 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: Gly212, A: Cys213, A: Glu214, A: Arg307, A: Glu310, A: Hg804, A: Hoh419, A: Hoh424, A: Hoh529, A: Hoh656, conact list: Atom Atom Distance (A) Hg O A:Gly212 3.73 Hg C A:Gly212 4.50 Hg N A:Cys213 4.46 Hg CB A:Cys213 3.19 Hg CB A:Cys213 3.03 Hg SG A:Cys213 2.86 Hg SG A:Cys213 3.69 Hg C A:Cys213 4.44 Hg CA A:Cys213 3.45 Hg CA A:Cys213 3.45 Hg N A:Glu214 4.46 Hg CZ A:Arg307 4.90 Hg NH1 A:Arg307 3.71 Hg OE1 A:Glu310 3.71 Hg CD A:Glu310 4.94 Hg HG A:Hg804 0.00 Hg HG A:Hg804 2.13 Hg O A:Hoh419 4.87 Hg O A:Hoh424 3.25 Hg O A:Hoh529 4.89 Hg O A:Hoh656 4.76 interactive model: Mercury binding site 6 out of 6 in 3kbk Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Mercury in the PDB 3kbk. 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: Cys213, A: Glu214, A: Arg307, A: Glu310, A: Leu311, A: Hg804, A: Hoh424, A: Hoh656, conact list: Atom Atom Distance (A) Hg CB A:Cys213 2.95 Hg CB A:Cys213 2.91 Hg SG A:Cys213 3.17 Hg SG A:Cys213 2.41 Hg C A:Cys213 4.32 Hg CA A:Cys213 3.81 Hg CA A:Cys213 3.83 Hg O A:Glu214 3.92 Hg N A:Glu214 4.35 Hg C A:Glu214 4.67 Hg CZ A:Arg307 3.56 Hg NE A:Arg307 4.73 Hg NH2 A:Arg307 3.70 Hg NH1 A:Arg307 2.70 Hg OE1 A:Glu310 4.41 Hg CB A:Glu310 4.97 Hg CD2 A:Leu311 3.76 Hg CG A:Leu311 4.75 Hg HG A:Hg804 2.13 Hg HG A:Hg804 0.00 Hg O A:Hoh424 4.14 Hg O A:Hoh656 4.99 interactive model: