Mercury in PDB 6gdc: Human Carbonic Anhydrase II in Complex with Benzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with Benzenesulfonamide:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with Benzenesulfonamide, PDB code: 6gdc 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)	23.29 / 1.08
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.320, 41.432, 72.163, 90.00, 104.50, 90.00
R / Rfree (%)	11.5 / 13

The structure of Human Carbonic Anhydrase II in Complex with 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 Benzenesulfonamide (pdb code 6gdc). 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 Benzenesulfonamide, PDB code: 6gdc:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with 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 Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg302 b:9.4 occ:0.25 HG A:MBO303 1.3 10.8 0.8 SG A:CYS206 1.3 9.3 0.8 HB3 A:CYS206 2.2 9.8 0.2 SG A:CYS206 2.4 8.1 0.2 O A:HOH533 2.5 25.1 1.0 CB A:CYS206 2.7 8.2 0.2 CB A:CYS206 2.9 8.0 0.8 O A:VAL135 3.1 11.7 1.0 HB3 A:CYS206 3.1 9.6 0.8 O A:GLN137 3.2 8.5 1.0 CE1 A:MBO303 3.2 11.1 0.8 H A:GLN137 3.3 11.1 0.5 HB3 A:LEU204 3.3 10.4 1.0 HA A:CYS206 3.3 8.2 0.8 H A:GLN137 3.4 11.1 0.5 HB2 A:CYS206 3.5 9.8 0.2 CA A:CYS206 3.5 6.8 0.8 CA A:CYS206 3.5 7.7 0.2 C A:VAL135 3.5 10.2 1.0 HA A:VAL135 3.6 12.1 1.0 HB2 A:CYS206 3.6 9.6 0.8 HA A:CYS206 3.6 9.2 0.2 N A:CYS206 3.7 7.5 0.2 N A:GLN137 3.7 9.2 1.0 N A:CYS206 3.7 6.9 0.8 C A:GLU205 3.8 7.5 1.0 O A:GLU205 3.8 8.8 1.0 C A:GLN137 3.8 8.5 1.0 HA A:GLN136 3.9 13.6 0.5 HA A:GLN136 3.9 13.1 0.5 O A:HOH562 3.9 16.0 1.0 C A:GLN136 4.0 10.5 0.5 H A:GLU205 4.0 8.8 1.0 CE2 A:MBO303 4.0 12.5 0.8 H A:CYS206 4.1 9.1 0.2 CA A:VAL135 4.1 10.1 1.0 N A:GLN136 4.1 10.3 0.5 C A:GLN136 4.1 9.8 0.5 N A:GLN136 4.1 10.2 0.5 N A:GLU205 4.2 7.4 1.0 CA A:GLN136 4.2 11.3 0.5 CB A:LEU204 4.2 8.7 1.0 CE6 A:MBO303 4.2 12.0 0.8 CA A:GLN136 4.2 10.9 0.5 HA A:PRO138 4.3 11.0 0.4 H A:CYS206 4.3 8.3 0.8 HA A:PRO138 4.3 11.1 0.6 CA A:GLN137 4.4 8.5 1.0 HB A:VAL135 4.4 13.9 1.0 O A:HOH603 4.4 42.6 1.0 HD13 A:LEU204 4.4 14.4 1.0 HB2 A:LEU204 4.4 10.4 1.0 C A:LEU204 4.6 7.2 1.0 CA A:GLU205 4.6 7.6 1.0 O A:ALA134 4.6 8.9 1.0 HD22 A:LEU204 4.6 15.2 1.0 O A:GLN136 4.7 11.0 0.5 N A:PRO138 4.7 8.8 0.6 N A:PRO138 4.7 8.9 0.4 H A:GLN136 4.8 12.4 0.5 H A:GLN136 4.8 12.2 0.5 CB A:VAL135 4.8 11.6 1.0 HA A:GLN137 4.8 10.2 1.0 O A:HOH458 4.9 33.4 1.0 CA A:LEU204 4.9 7.7 1.0 CA A:PRO138 4.9 9.2 0.6 CA A:PRO138 4.9 9.2 0.4 O A:GLN136 4.9 9.6 0.5 C A:CYS206 4.9 7.2 0.2 C A:CYS206 5.0 6.9 0.8

Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with 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 Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg303 b:10.8 occ:0.75 HG A:MBO303 0.0 10.8 0.8 HG A:HG302 1.3 9.4 0.2 CE1 A:MBO303 2.0 11.1 0.8 SG A:CYS206 2.4 9.3 0.8 HB3 A:CYS206 2.5 9.8 0.2 O A:HOH533 2.9 25.1 1.0 O A:GLN137 3.0 8.5 1.0 CE6 A:MBO303 3.0 12.0 0.8 O A:GLU205 3.0 8.8 1.0 CE2 A:MBO303 3.1 12.5 0.8 HA A:CYS206 3.1 8.2 0.8 CB A:CYS206 3.1 8.2 0.2 HA A:PRO138 3.2 11.0 0.4 HA A:CYS206 3.3 9.2 0.2 HA A:PRO138 3.3 11.1 0.6 C A:GLN137 3.4 8.5 1.0 C A:GLU205 3.4 7.5 1.0 SG A:CYS206 3.4 8.1 0.2 CB A:CYS206 3.4 8.0 0.8 CA A:CYS206 3.5 7.7 0.2 CA A:CYS206 3.6 6.8 0.8 H A:GLN137 3.6 11.1 0.5 N A:CYS206 3.6 7.5 0.2 HB3 A:CYS206 3.7 9.6 0.8 H A:GLN137 3.7 11.1 0.5 N A:CYS206 3.7 6.9 0.8 N A:GLN137 3.8 9.2 1.0 O A:HOH562 3.8 16.0 1.0 N A:PRO138 3.9 8.8 0.6 N A:PRO138 3.9 8.9 0.4 H A:GLU205 4.0 8.8 1.0 CA A:PRO138 4.0 9.2 0.4 CA A:PRO138 4.0 9.2 0.6 HB2 A:CYS206 4.0 9.8 0.2 CA A:GLN137 4.1 8.5 1.0 C A:GLN136 4.1 10.5 0.5 HB3 A:LEU204 4.2 10.4 1.0 O A:VAL135 4.2 11.7 1.0 N A:GLU205 4.2 7.4 1.0 O A:HOH603 4.2 42.6 1.0 C A:GLN136 4.3 9.8 0.5 H A:CYS206 4.3 9.1 0.2 HB2 A:CYS206 4.3 9.6 0.8 CE5 A:MBO303 4.3 12.8 0.8 CA A:GLU205 4.3 7.6 1.0 CE3 A:MBO303 4.4 13.0 0.8 HA A:GLN136 4.4 13.1 0.5 HA A:GLN136 4.4 13.6 0.5 H A:CYS206 4.4 8.3 0.8 HA A:GLN137 4.4 10.2 1.0 O A:GLN136 4.5 11.0 0.5 HB2 A:GLU205 4.5 9.3 1.0 C A:VAL135 4.6 10.2 1.0 HD3 A:PRO138 4.6 11.6 0.6 HA A:VAL135 4.7 12.1 1.0 CA A:GLN136 4.7 11.3 0.5 HB3 A:PRO138 4.7 12.8 0.4 HD3 A:PRO138 4.7 12.2 0.4 CA A:GLN136 4.8 10.9 0.5 O A:GLN136 4.8 9.6 0.5 CD A:PRO138 4.8 9.7 0.6 HG3 A:PRO138 4.8 12.6 0.6 C A:PRO138 4.9 8.4 0.6 O A:HOH601 4.9 30.7 1.0 CE4 A:MBO303 4.9 13.4 0.8 N A:GLN136 4.9 10.3 0.5 CD A:PRO138 4.9 10.2 0.4 N A:GLN136 4.9 10.2 0.5 CB A:GLU205 4.9 7.8 1.0 C A:LEU204 5.0 7.2 1.0 C A:PRO138 5.0 8.3 0.4 CB A:PRO138 5.0 10.6 0.4 C A:CYS206 5.0 6.9 0.8

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