The binding sites of Mercury atom in the structure of Nucleophile Recognition As An Alternative Inhibition Mode For Benzoic Acid Based Carbonic Anhydrase Inhibitors (pdb code 4e3h). This binding sites where shown with 5.0 Angstroms radius around Mercury atom.
The 4e3h structure was solved by S.M.COHEN, D.P.MARTIN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
| Resolution (A) | 23.8-1.5 | | Space group | P1211 | | a (A) | 42.115 | | b (A) | 41.624 | | c (A) | 71.920 | | alpha (°) | 90.00 | | beta (°) | 104.14 | | gamma (°) | 90.00 | | Rfactor (%) | 17.2 | | Rfree (%) | 21.2 |
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Mercury binding site 1 out of 2 in 4e3h
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Mercury in the PDB 4e3h. 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: Ala134, A: Val135, A: Gln136, A: Gln137, A: Pro138, A: Leu204, A: Glu205, A: Cys206, A: Mbo302, A: Hoh505, | conact list:
| Atom | Atom | Distance (A) | | Hg | O A:Ala134 | 4.67 | | Hg | O A:Val135 | 3.05 | | Hg | CB A:Val135 | 4.95 | | Hg | C A:Val135 | 3.54 | | Hg | CA A:Val135 | 4.21 | | Hg | O A:Gln136 | 4.84 | | Hg | N A:Gln136 | 4.24 | | Hg | C A:Gln136 | 4.03 | | Hg | CA A:Gln136 | 4.31 | | Hg | O A:Gln137 | 3.11 | | Hg | N A:Gln137 | 3.59 | | Hg | C A:Gln137 | 3.67 | | Hg | CA A:Gln137 | 4.30 | | Hg | N A:Pro138 | 4.55 | | Hg | CA A:Pro138 | 4.77 | | Hg | CB A:Leu204 | 4.20 | | Hg | C A:Leu204 | 4.58 | | Hg | CA A:Leu204 | 4.95 | | Hg | O A:Glu205 | 3.71 | | Hg | N A:Glu205 | 4.15 | | Hg | C A:Glu205 | 3.74 | | Hg | CA A:Glu205 | 4.59 | | Hg | N A:Cys206 | 3.73 | | Hg | CB A:Cys206 | 3.12 | | Hg | SG A:Cys206 | 1.90 | | Hg | C A:Cys206 | 4.99 | | Hg | CA A:Cys206 | 3.58 | | Hg | CE4 A:Mbo302 | 4.91 | | Hg | HG A:Mbo302 | 0.00 | | Hg | HG A:Mbo302 | 1.14 | | Hg | CE5 A:Mbo302 | 4.39 | | Hg | CE2 A:Mbo302 | 3.09 | | Hg | CE2 A:Mbo302 | 4.33 | | Hg | CE6 A:Mbo302 | 3.11 | | Hg | CE6 A:Mbo302 | 4.10 | | Hg | CE1 A:Mbo302 | 2.18 | | Hg | CE1 A:Mbo302 | 3.34 | | Hg | CE3 A:Mbo302 | 4.44 | | Hg | O A:Hoh505 | 3.97 |
| interactive model:
| Mercury binding site 2 out of 2 in 4e3h
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Mercury in the PDB 4e3h. 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: Val135, A: Gln136, A: Gln137, A: Pro138, A: Leu204, A: Glu205, A: Cys206, A: Mbo302, A: Hoh505, | conact list:
| Atom | Atom | Distance (A) | | Hg | O A:Val135 | 4.04 | | Hg | C A:Val135 | 4.49 | | Hg | O A:Gln136 | 4.73 | | Hg | N A:Gln136 | 4.98 | | Hg | C A:Gln136 | 4.18 | | Hg | CA A:Gln136 | 4.78 | | Hg | O A:Gln137 | 2.94 | | Hg | N A:Gln137 | 3.74 | | Hg | C A:Gln137 | 3.26 | | Hg | CA A:Gln137 | 4.10 | | Hg | N A:Pro138 | 3.85 | | Hg | CD A:Pro138 | 4.84 | | Hg | C A:Pro138 | 4.92 | | Hg | CA A:Pro138 | 3.94 | | Hg | CB A:Leu204 | 4.94 | | Hg | C A:Leu204 | 4.87 | | Hg | O A:Glu205 | 3.00 | | Hg | N A:Glu205 | 4.15 | | Hg | CB A:Glu205 | 4.92 | | Hg | C A:Glu205 | 3.37 | | Hg | CA A:Glu205 | 4.30 | | Hg | N A:Cys206 | 3.70 | | Hg | CB A:Cys206 | 3.59 | | Hg | SG A:Cys206 | 2.81 | | Hg | CA A:Cys206 | 3.59 | | Hg | CE4 A:Mbo302 | 4.32 | | Hg | HG A:Mbo302 | 1.14 | | Hg | HG A:Mbo302 | 0.00 | | Hg | CE5 A:Mbo302 | 4.09 | | Hg | CE5 A:Mbo302 | 4.52 | | Hg | CE2 A:Mbo302 | 2.23 | | Hg | CE2 A:Mbo302 | 3.20 | | Hg | CE6 A:Mbo302 | 3.03 | | Hg | CE6 A:Mbo302 | 3.20 | | Hg | CE1 A:Mbo302 | 1.77 | | Hg | CE1 A:Mbo302 | 2.26 | | Hg | CE3 A:Mbo302 | 3.63 | | Hg | CE3 A:Mbo302 | 4.51 | | Hg | O A:Hoh505 | 3.81 |
| interactive model:
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