Mercury in PDB 6rg5: Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide, PDB code: 6rg5 was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.83 / 1.09
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.463, 41.569, 72.290, 90.00, 104.61, 90.00
R / Rfree (%)	11.1 / 12.7

The structure of Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Mercury atom in the Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide (pdb code 6rg5). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide, PDB code: 6rg5:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg302 b:10.0 occ:0.21 HG A:BE7303 1.2 9.1 0.8 SG A:CYS206 1.4 7.4 0.8 HB3 A:CYS206 2.1 10.3 0.2 SG A:CYS206 2.4 8.7 0.2 O A:HOH516 2.6 15.3 1.0 CB A:CYS206 2.6 8.6 0.2 CB A:CYS206 2.9 6.6 0.8 O A:VAL135 3.0 11.8 1.0 HB3 A:CYS206 3.1 7.9 0.8 C5 A:BE7303 3.2 9.9 0.8 HB3 A:LEU204 3.2 9.1 1.0 O A:GLN137 3.2 8.2 1.0 H A:GLN137 3.3 10.8 1.0 HA A:CYS206 3.4 6.7 0.8 HB2 A:CYS206 3.4 10.3 0.2 C A:VAL135 3.5 9.9 1.0 CA A:CYS206 3.5 5.6 0.8 CA A:CYS206 3.5 7.4 0.2 HA A:CYS206 3.6 8.8 0.2 HA A:VAL135 3.6 12.0 1.0 HB2 A:CYS206 3.6 7.9 0.8 N A:CYS206 3.7 6.8 0.2 N A:GLN137 3.7 9.0 1.0 N A:CYS206 3.7 5.6 0.8 HA A:GLN136 3.8 13.3 0.6 C A:GLU205 3.8 6.0 1.0 C A:GLN137 3.9 8.0 1.0 O A:GLU205 3.9 8.0 1.0 HA A:GLN136 3.9 13.3 0.5 C6 A:BE7303 4.0 10.8 0.8 H A:GLU205 4.0 7.3 1.0 H A:CYS206 4.1 8.2 0.2 CA A:VAL135 4.1 10.0 1.0 C A:GLN136 4.1 9.9 0.5 N A:GLN136 4.1 10.1 0.6 C A:GLN136 4.1 9.6 0.6 N A:GLN136 4.1 10.2 0.5 CB A:LEU204 4.1 7.6 1.0 N A:GLU205 4.2 6.0 1.0 C4 A:BE7303 4.2 10.6 0.8 H A:CYS206 4.2 6.7 0.8 CA A:GLN136 4.2 11.1 0.6 CA A:GLN136 4.3 11.1 0.5 HA A:PRO138 4.3 10.5 0.5 HB2 A:LEU204 4.3 9.1 1.0 HD13 A:LEU204 4.3 13.9 1.0 HB A:VAL135 4.3 13.2 1.0 HA A:PRO138 4.4 9.9 0.5 CA A:GLN137 4.4 8.2 1.0 C A:LEU204 4.5 5.6 1.0 O A:ALA134 4.6 8.9 1.0 CA A:GLU205 4.6 6.3 1.0 N A:PRO138 4.7 8.0 0.5 HD22 A:LEU204 4.7 14.7 1.0 N A:PRO138 4.7 8.3 0.5 H A:GLN136 4.8 12.1 0.6 H A:GLN136 4.8 12.2 0.5 CB A:VAL135 4.8 11.0 1.0 O A:GLN136 4.8 10.8 0.5 HA A:GLN137 4.9 9.9 1.0 CA A:LEU204 4.9 6.4 1.0 O A:GLN136 4.9 10.6 0.6 C A:CYS206 4.9 6.4 0.2 CA A:PRO138 5.0 8.8 0.5 C A:CYS206 5.0 5.3 0.8 CA A:PRO138 5.0 8.2 0.5

Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl) Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg303 b:9.1 occ:0.79 HG A:BE7303 0.0 9.1 0.8 HG A:HG302 1.2 10.0 0.2 C5 A:BE7303 2.1 9.9 0.8 HB3 A:CYS206 2.3 10.3 0.2 SG A:CYS206 2.4 7.4 0.8 O A:GLN137 3.0 8.2 1.0 O A:HOH516 3.0 15.3 1.0 C4 A:BE7303 3.0 10.6 0.8 C6 A:BE7303 3.0 10.8 0.8 CB A:CYS206 3.0 8.6 0.2 HA A:CYS206 3.1 6.7 0.8 O A:GLU205 3.2 8.0 1.0 HA A:CYS206 3.2 8.8 0.2 HA A:PRO138 3.3 10.5 0.5 SG A:CYS206 3.4 8.7 0.2 C A:GLN137 3.4 8.0 1.0 CB A:CYS206 3.4 6.6 0.8 HA A:PRO138 3.4 9.9 0.5 C A:GLU205 3.4 6.0 1.0 CA A:CYS206 3.5 7.4 0.2 CA A:CYS206 3.5 5.6 0.8 HB3 A:CYS206 3.6 7.9 0.8 H A:GLN137 3.6 10.8 1.0 N A:CYS206 3.6 6.8 0.2 N A:CYS206 3.7 5.6 0.8 N A:GLN137 3.7 9.0 1.0 HB2 A:CYS206 3.9 10.3 0.2 N A:PRO138 3.9 8.0 0.5 H A:GLU205 3.9 7.3 1.0 N A:PRO138 3.9 8.3 0.5 HB3 A:LEU204 4.0 9.1 1.0 CA A:PRO138 4.1 8.8 0.5 O A:VAL135 4.1 11.8 1.0 CA A:PRO138 4.1 8.2 0.5 CA A:GLN137 4.1 8.2 1.0 C A:GLN136 4.2 9.9 0.5 N A:GLU205 4.2 6.0 1.0 C A:GLN136 4.2 9.6 0.6 HB2 A:CYS206 4.2 7.9 0.8 H A:CYS206 4.2 8.2 0.2 HA A:GLN136 4.3 13.3 0.6 H A:CYS206 4.3 6.7 0.8 C7 A:BE7303 4.3 11.5 0.8 C3 A:BE7303 4.4 11.6 0.8 CA A:GLU205 4.4 6.3 1.0 HA A:GLN136 4.4 13.3 0.5 HA A:GLN137 4.4 9.9 1.0 C A:VAL135 4.5 9.9 1.0 HB2 A:GLU205 4.6 7.9 1.0 HA A:VAL135 4.6 12.0 1.0 HD3 A:PRO138 4.7 10.5 0.5 CA A:GLN136 4.7 11.1 0.6 O A:GLN136 4.7 10.8 0.5 CA A:GLN136 4.7 11.1 0.5 O A:GLN136 4.8 10.6 0.6 HD3 A:PRO138 4.8 12.2 0.5 N A:GLN136 4.8 10.1 0.6 CD A:PRO138 4.8 8.8 0.5 HB3 A:PRO138 4.8 12.9 0.5 N A:GLN136 4.8 10.2 0.5 C A:LEU204 4.9 5.6 1.0 C A:PRO138 4.9 7.8 0.5 C2 A:BE7303 4.9 11.6 0.8 CB A:LEU204 4.9 7.6 1.0 HG3 A:PRO138 4.9 12.0 0.5 C A:CYS206 5.0 5.3 0.8 C A:CYS206 5.0 6.4 0.2 C A:PRO138 5.0 8.1 0.5

S.Gloeckner, A.Heine, G.Klebe. Human Carbonic Anhydrase II in Complex with 4-(2-Hydroxyethyl)Benzenesulfonamide To Be Published.