Mercury in PDB 6hqx: Human Carbonic Anhydrase II in Complex with 4-Ethylbenzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-Ethylbenzenesulfonamide:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with 4-Ethylbenzenesulfonamide, PDB code: 6hqx 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)	23.75 / 1.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.305, 41.424, 72.222, 90.00, 104.73, 90.00
R / Rfree (%)	12.2 / 13.9

The structure of Human Carbonic Anhydrase II in Complex with 4-Ethylbenzenesulfonamide 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-Ethylbenzenesulfonamide (pdb code 6hqx). 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-Ethylbenzenesulfonamide, PDB code: 6hqx:
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-Ethylbenzenesulfonamide


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-Ethylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg303 b:13.8 occ:0.80 HG A:BE7303 0.0 13.8 0.8 HG A:HG304 1.3 9.3 0.2 C5 A:BE7303 2.1 14.6 0.8 SG A:CYS206 2.3 11.9 0.8 HB3 A:CYS206 2.5 10.6 0.2 O A:HOH581 2.8 28.5 1.0 O A:GLN137 3.0 10.6 1.0 C4 A:BE7303 3.0 14.9 0.8 O A:GLU205 3.0 10.2 1.0 HA A:CYS206 3.1 10.3 0.8 C6 A:BE7303 3.1 15.5 0.8 CB A:CYS206 3.1 8.8 0.2 HA A:CYS206 3.2 10.1 0.2 HA A:PRO138 3.3 13.3 0.5 HA A:PRO138 3.3 13.4 0.5 C A:GLU205 3.4 9.0 1.0 C A:GLN137 3.4 10.8 1.0 CB A:CYS206 3.4 10.1 0.8 SG A:CYS206 3.4 8.1 0.2 CA A:CYS206 3.5 8.4 0.2 CA A:CYS206 3.5 8.6 0.8 N A:CYS206 3.6 8.6 0.2 H A:GLN137 3.6 13.7 0.5 N A:CYS206 3.7 8.5 0.8 HB3 A:CYS206 3.7 12.1 0.8 H A:GLN137 3.7 13.7 0.5 N A:GLN137 3.8 11.4 1.0 O A:HOH573 3.8 19.9 1.0 N A:PRO138 3.9 11.1 0.5 N A:PRO138 3.9 11.0 0.5 H A:GLU205 3.9 10.8 1.0 HB2 A:CYS206 4.0 10.6 0.2 CA A:PRO138 4.0 11.1 0.5 CA A:PRO138 4.0 11.2 0.5 HB3 A:LEU204 4.1 12.4 1.0 CA A:GLN137 4.1 11.3 1.0 C A:GLN136 4.2 12.4 0.5 O A:VAL135 4.2 14.4 1.0 N A:GLU205 4.2 9.0 1.0 H A:CYS206 4.2 10.3 0.2 HB2 A:CYS206 4.3 12.1 0.8 C A:GLN136 4.3 12.2 0.5 CA A:GLU205 4.3 9.1 1.0 C3 A:BE7303 4.3 15.9 0.8 H A:CYS206 4.3 10.2 0.8 HA A:GLN136 4.4 15.5 0.5 C7 A:BE7303 4.4 16.5 0.8 HA A:GLN136 4.4 15.9 0.5 HA A:GLN137 4.5 13.5 1.0 HB2 A:GLU205 4.5 11.1 1.0 O A:GLN136 4.6 13.2 0.5 C A:VAL135 4.6 12.9 1.0 HA A:VAL135 4.7 14.8 1.0 HD3 A:PRO138 4.7 14.4 0.5 HB3 A:PRO138 4.7 14.8 0.5 CA A:GLN136 4.7 13.3 0.5 CA A:GLN136 4.8 12.9 0.5 HD3 A:PRO138 4.8 14.3 0.5 CD A:PRO138 4.8 12.0 0.5 O A:GLN136 4.8 12.6 0.5 C A:PRO138 4.9 10.4 0.5 C A:LEU204 4.9 8.6 1.0 O A:HOH625 4.9 30.3 1.0 C2 A:BE7303 4.9 17.0 0.8 N A:GLN136 4.9 12.7 0.5 CB A:GLU205 4.9 9.3 1.0 N A:GLN136 4.9 12.5 0.5 HG3 A:PRO138 4.9 14.9 0.5 CD A:PRO138 5.0 11.9 0.5 C A:CYS206 5.0 8.6 0.8 C A:CYS206 5.0 8.1 0.2 CB A:PRO138 5.0 12.3 0.5 C A:PRO138 5.0 10.4 0.5

Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 4-Ethylbenzenesulfonamide


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-Ethylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg304 b:9.3 occ:0.20 HG A:BE7303 1.3 13.8 0.8 SG A:CYS206 1.3 11.9 0.8 HB3 A:CYS206 2.2 10.6 0.2 SG A:CYS206 2.4 8.1 0.2 O A:HOH581 2.5 28.5 1.0 CB A:CYS206 2.7 8.8 0.2 CB A:CYS206 2.9 10.1 0.8 O A:VAL135 3.1 14.4 1.0 HB3 A:CYS206 3.2 12.1 0.8 O A:GLN137 3.2 10.6 1.0 HB3 A:LEU204 3.2 12.4 1.0 C5 A:BE7303 3.3 14.6 0.8 HA A:CYS206 3.3 10.3 0.8 H A:GLN137 3.3 13.7 0.5 H A:GLN137 3.4 13.7 0.5 HB2 A:CYS206 3.5 10.6 0.2 CA A:CYS206 3.5 8.6 0.8 CA A:CYS206 3.5 8.4 0.2 C A:VAL135 3.5 12.9 1.0 HB2 A:CYS206 3.6 12.1 0.8 HA A:CYS206 3.6 10.1 0.2 HA A:VAL135 3.6 14.8 1.0 N A:CYS206 3.6 8.6 0.2 N A:CYS206 3.7 8.5 0.8 N A:GLN137 3.7 11.4 1.0 C A:GLU205 3.7 9.0 1.0 O A:GLU205 3.8 10.2 1.0 HA A:GLN136 3.9 15.5 0.5 C A:GLN137 3.9 10.8 1.0 O A:HOH573 3.9 19.9 1.0 HA A:GLN136 3.9 15.9 0.5 H A:GLU205 4.0 10.8 1.0 H A:CYS206 4.0 10.3 0.2 C6 A:BE7303 4.0 15.5 0.8 C A:GLN136 4.1 12.4 0.5 CA A:VAL135 4.1 12.3 1.0 N A:GLU205 4.1 9.0 1.0 N A:GLN136 4.2 12.7 0.5 CB A:LEU204 4.2 10.3 1.0 H A:CYS206 4.2 10.2 0.8 N A:GLN136 4.2 12.5 0.5 C A:GLN136 4.2 12.2 0.5 HA A:PRO138 4.3 13.3 0.5 C4 A:BE7303 4.3 14.9 0.8 CA A:GLN136 4.3 13.3 0.5 CA A:GLN136 4.3 12.9 0.5 HA A:PRO138 4.3 13.4 0.5 HB2 A:LEU204 4.3 12.4 1.0 HB A:VAL135 4.4 16.2 1.0 HD13 A:LEU204 4.4 16.3 1.0 CA A:GLN137 4.4 11.3 1.0 C A:LEU204 4.5 8.6 1.0 CA A:GLU205 4.6 9.1 1.0 O A:ALA134 4.6 10.6 1.0 HD22 A:LEU204 4.7 18.0 1.0 N A:PRO138 4.7 11.1 0.5 N A:PRO138 4.7 11.0 0.5 O A:GLN136 4.7 13.2 0.5 CB A:VAL135 4.8 13.5 1.0 H A:GLN136 4.8 15.2 0.5 H A:GLN136 4.9 15.0 0.5 CA A:LEU204 4.9 9.2 1.0 C A:CYS206 4.9 8.1 0.2 HA A:GLN137 4.9 13.5 1.0 C A:CYS206 4.9 8.6 0.8 CA A:PRO138 5.0 11.1 0.5 CA A:PRO138 5.0 11.2 0.5

S.Gloeckner, A.Heine, G.Klebe. Human Carbonic Anhydrase II in Complex with 4-Ethylbenzenesulfonamide To Be Published.