Mercury in the structure of Structure of the Clostridium Botulinum C3 Exoenzyme (L177C Mutant) (pdb 1gze)

The binding sites of Mercury atom in the structure of Structure of the Clostridium Botulinum C3 Exoenzyme (L177C Mutant) (pdb code 1gze). This binding sites where shown with 5.0 Angstroms radius around Mercury atom. The 1gze structure was solved by J.MENETREY, G.FLATAU, E.A.STURA, J.B.CHARBONNIER, F.GAS, J.M.TEULON, M.H.LE DU, P.BOQUET, A.MENEZ, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 18.1-2.7 Space group C121 a (A) 108.997 b (A) 75.596 c (A) 123.465 alpha (°) 90.00 beta (°) 102.37 gamma (°) 90.00 Rfactor (%) 24 Rfree (%) 29 Mercury Binding Sites: Mercury binding site 1 out of 4 in 1gze Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 1gze. 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: Phe49, A: Trp58, A: Leu126, A: Cys177, A: Tyr202, A: Met215, conact list: Atom Atom Distance (A) Hg CE2 A:Phe49 3.29 Hg CD2 A:Phe49 3.55 Hg CZ A:Phe49 4.40 Hg CG A:Phe49 4.77 Hg CE3 A:Trp58 4.26 Hg CZ3 A:Trp58 3.80 Hg CH2 A:Trp58 4.45 Hg CD2 A:Leu126 4.02 Hg O A:Cys177 4.80 Hg N A:Cys177 4.51 Hg CB A:Cys177 2.97 Hg SG A:Cys177 2.11 Hg C A:Cys177 4.72 Hg CA A:Cys177 3.61 Hg CD1 A:Tyr202 4.88 Hg CE A:Met215 3.31 Hg CG A:Met215 4.46 Hg SD A:Met215 2.69 interactive model: Mercury binding site 2 out of 4 in 1gze Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 1gze. 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: Phe49, B: Trp58, B: Ile124, B: Leu126, B: Cys177, B: Met215, conact list: Atom Atom Distance (A) Hg CE2 B:Phe49 3.37 Hg CD2 B:Phe49 3.56 Hg CZ B:Phe49 4.50 Hg CG B:Phe49 4.78 Hg CE3 B:Trp58 4.16 Hg CZ3 B:Trp58 3.96 Hg CH2 B:Trp58 4.88 Hg CD1 B:Ile124 4.66 Hg CD2 B:Leu126 4.35 Hg O B:Cys177 4.85 Hg N B:Cys177 4.38 Hg CB B:Cys177 3.08 Hg SG B:Cys177 2.26 Hg C B:Cys177 4.70 Hg CA B:Cys177 3.52 Hg CG B:Met215 4.34 Hg SD B:Met215 3.43 interactive model: Mercury binding site 3 out of 4 in 1gze Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Mercury in the PDB 1gze. 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: Phe49, C: Trp58, C: Leu126, C: Cys177, C: Met215, conact list: Atom Atom Distance (A) Hg CE2 C:Phe49 3.68 Hg CD2 C:Phe49 3.96 Hg CZ C:Phe49 4.89 Hg CE3 C:Trp58 4.32 Hg CZ3 C:Trp58 3.94 Hg CH2 C:Trp58 4.72 Hg CD2 C:Leu126 4.38 Hg O C:Cys177 4.79 Hg N C:Cys177 4.28 Hg CB C:Cys177 2.99 Hg SG C:Cys177 2.43 Hg C C:Cys177 4.67 Hg CA C:Cys177 3.48 Hg CE C:Met215 3.39 Hg CG C:Met215 4.95 Hg SD C:Met215 3.33 interactive model: Mercury binding site 4 out of 4 in 1gze Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Mercury in the PDB 1gze. 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: Phe49, D: Trp58, D: Leu126, D: Cys177, D: Met215, conact list: Atom Atom Distance (A) Hg CE2 D:Phe49 3.36 Hg CD2 D:Phe49 3.38 Hg CZ D:Phe49 4.69 Hg CG D:Phe49 4.71 Hg CD2 D:Trp58 4.87 Hg CE3 D:Trp58 3.98 Hg CZ3 D:Trp58 3.93 Hg CH2 D:Trp58 4.78 Hg CD2 D:Leu126 4.40 Hg O D:Cys177 4.90 Hg N D:Cys177 4.35 Hg CB D:Cys177 2.93 Hg SG D:Cys177 2.27 Hg C D:Cys177 4.71 Hg CA D:Cys177 3.53 Hg CE D:Met215 4.39 Hg SD D:Met215 3.85 interactive model: