Mercury in PDB 6hxd: Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide

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

The structure of Human Carbonic Anhydrase II in Complex with 4-Butylbenzenesulfonamide, PDB code: 6hxd 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)	22.84 / 1.12
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.237, 41.498, 72.142, 90.00, 104.53, 90.00
R / Rfree (%)	11.5 / 13.1

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


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-Butylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg303 b:11.3 occ:0.78 HG A:MBO303 0.0 11.3 0.8 HG A:HG304 1.3 8.1 0.2 CE1 A:MBO303 2.0 11.8 0.8 HB3 A:CYS206 2.3 9.4 0.2 SG A:CYS206 2.4 10.1 0.8 O A:HOH555 2.9 17.1 1.0 O A:GLN137 2.9 8.7 1.0 CE2 A:MBO303 3.0 12.1 0.8 O A:GLU205 3.0 9.0 1.0 CB A:CYS206 3.0 7.8 0.2 HA A:CYS206 3.1 8.4 0.8 CE6 A:MBO303 3.1 12.9 0.8 HA A:PRO138 3.2 11.9 0.6 HA A:CYS206 3.3 8.7 0.2 HA A:PRO138 3.3 11.2 0.5 C A:GLN137 3.4 8.7 1.0 C A:GLU205 3.4 7.8 1.0 CB A:CYS206 3.4 8.6 0.8 SG A:CYS206 3.5 7.7 0.2 CA A:CYS206 3.5 7.2 0.2 CA A:CYS206 3.5 7.0 0.8 N A:CYS206 3.6 7.5 0.2 H A:GLN137 3.7 11.3 0.5 HB3 A:CYS206 3.7 10.3 0.8 N A:CYS206 3.7 6.8 0.8 H A:GLN137 3.8 11.3 0.5 O A:HOH556 3.8 17.0 1.0 N A:GLN137 3.8 9.4 1.0 HB2 A:CYS206 3.8 9.4 0.2 N A:PRO138 3.9 8.5 0.5 N A:PRO138 3.9 8.8 0.6 H A:GLU205 4.0 9.1 1.0 CA A:PRO138 4.0 9.9 0.6 CA A:PRO138 4.0 9.3 0.5 CA A:GLN137 4.1 8.9 1.0 C A:GLN136 4.1 10.3 0.5 HB3 A:LEU204 4.1 10.2 1.0 O A:VAL135 4.2 12.3 1.0 N A:GLU205 4.2 7.5 1.0 O A:HOH606 4.2 41.6 1.0 C A:GLN136 4.3 10.6 0.5 H A:CYS206 4.3 8.9 0.2 HB2 A:CYS206 4.3 10.3 0.8 HA A:GLN136 4.3 13.5 0.5 CA A:GLU205 4.3 7.7 1.0 CE3 A:MBO303 4.4 13.8 0.8 H A:CYS206 4.4 8.2 0.8 CE5 A:MBO303 4.4 13.4 0.8 HA A:GLN136 4.4 13.3 0.5 HA A:GLN137 4.4 10.7 1.0 HB2 A:GLU205 4.5 9.4 1.0 O A:GLN136 4.5 11.0 0.5 C A:VAL135 4.6 9.9 1.0 HD3 A:PRO138 4.6 11.5 0.5 HB3 A:PRO138 4.7 13.9 0.6 HA A:VAL135 4.7 12.6 1.0 HD3 A:PRO138 4.7 12.6 0.6 CA A:GLN136 4.7 11.2 0.5 CA A:GLN136 4.7 11.1 0.5 O A:HOH619 4.7 26.0 1.0 O A:GLN136 4.8 10.9 0.5 CD A:PRO138 4.8 9.6 0.5 C A:PRO138 4.8 8.3 0.5 CD A:PRO138 4.9 10.5 0.6 N A:GLN136 4.9 10.1 0.5 HG3 A:PRO138 4.9 12.1 0.5 N A:GLN136 4.9 10.3 0.5 C A:LEU204 4.9 7.0 1.0 CE4 A:MBO303 4.9 14.0 0.8 CB A:GLU205 5.0 7.8 1.0 C A:PRO138 5.0 8.7 0.6 CB A:PRO138 5.0 11.6 0.6 C A:CYS206 5.0 6.7 0.8 C A:CYS206 5.0 6.8 0.2

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


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-Butylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg304 b:8.1 occ:0.22 HG A:MBO303 1.3 11.3 0.8 SG A:CYS206 1.4 10.1 0.8 HB3 A:CYS206 2.0 9.4 0.2 SG A:CYS206 2.5 7.7 0.2 O A:HOH555 2.5 17.1 1.0 CB A:CYS206 2.6 7.8 0.2 CB A:CYS206 2.9 8.6 0.8 O A:VAL135 3.1 12.3 1.0 HB3 A:CYS206 3.1 10.3 0.8 O A:GLN137 3.2 8.7 1.0 HB3 A:LEU204 3.2 10.2 1.0 CE1 A:MBO303 3.3 11.8 0.8 HA A:CYS206 3.3 8.4 0.8 HB2 A:CYS206 3.3 9.4 0.2 H A:GLN137 3.3 11.3 0.5 H A:GLN137 3.4 11.3 0.5 CA A:CYS206 3.5 7.0 0.8 CA A:CYS206 3.5 7.2 0.2 C A:VAL135 3.5 9.9 1.0 HB2 A:CYS206 3.6 10.3 0.8 HA A:VAL135 3.6 12.6 1.0 HA A:CYS206 3.6 8.7 0.2 N A:CYS206 3.6 7.5 0.2 N A:GLN137 3.7 9.4 1.0 N A:CYS206 3.7 6.8 0.8 C A:GLU205 3.8 7.8 1.0 O A:GLU205 3.8 9.0 1.0 HA A:GLN136 3.8 13.5 0.5 O A:HOH556 3.9 17.0 1.0 C A:GLN137 3.9 8.7 1.0 HA A:GLN136 3.9 13.3 0.5 H A:GLU205 4.0 9.1 1.0 C A:GLN136 4.0 10.3 0.5 H A:CYS206 4.0 8.9 0.2 CE6 A:MBO303 4.1 12.9 0.8 CA A:VAL135 4.1 10.5 1.0 N A:GLN136 4.1 10.1 0.5 C A:GLN136 4.1 10.6 0.5 N A:GLN136 4.1 10.3 0.5 N A:GLU205 4.2 7.5 1.0 CB A:LEU204 4.2 8.5 1.0 H A:CYS206 4.2 8.2 0.8 CA A:GLN136 4.2 11.2 0.5 HA A:PRO138 4.2 11.9 0.6 CA A:GLN136 4.2 11.1 0.5 CE2 A:MBO303 4.3 12.1 0.8 HD13 A:LEU204 4.4 15.3 1.0 HA A:PRO138 4.4 11.2 0.5 HB2 A:LEU204 4.4 10.2 1.0 HB A:VAL135 4.4 13.6 1.0 CA A:GLN137 4.4 8.9 1.0 O A:HOH606 4.5 41.6 1.0 C A:LEU204 4.5 7.0 1.0 HD22 A:LEU204 4.6 16.4 1.0 CA A:GLU205 4.6 7.7 1.0 O A:ALA134 4.6 9.1 1.0 N A:PRO138 4.7 8.5 0.5 N A:PRO138 4.7 8.8 0.6 O A:GLN136 4.7 11.0 0.5 H A:GLN136 4.8 12.1 0.5 H A:GLN136 4.8 12.3 0.5 CB A:VAL135 4.9 11.3 1.0 HA A:GLN137 4.9 10.7 1.0 CA A:LEU204 4.9 7.7 1.0 C A:CYS206 4.9 6.8 0.2 CA A:PRO138 4.9 9.9 0.6 C A:CYS206 4.9 6.7 0.8 O A:GLN136 5.0 10.9 0.5 CA A:PRO138 5.0 9.3 0.5

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