Mercury in PDB 6sdi: Human Carbonic Anhydrase II in Complex with An Inhibitor Soaked at A Concentration of 0.01 Mm

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with An Inhibitor Soaked at A Concentration of 0.01 Mm:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with An Inhibitor Soaked at A Concentration of 0.01 Mm, PDB code: 6sdi was solved by S.Gloeckner, M.Haake, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.14 / 1.03
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.262, 41.639, 72.267, 90.00, 104.09, 90.00
R / Rfree (%)	12.5 / 14.1

The structure of Human Carbonic Anhydrase II in Complex with An Inhibitor Soaked at A Concentration of 0.01 Mm 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 An Inhibitor Soaked at A Concentration of 0.01 Mm (pdb code 6sdi). 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 An Inhibitor Soaked at A Concentration of 0.01 Mm, PDB code: 6sdi:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with An Inhibitor Soaked at A Concentration of 0.01 Mm


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 An Inhibitor Soaked at A Concentration of 0.01 Mm within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg301 b:9.7 occ:0.16 HG A:BE7302 1.1 9.2 0.6 SG A:CYS206 1.5 10.6 0.8 HB3 A:CYS206 1.9 14.3 0.2 O A:HOH486 2.5 15.6 1.0 CB A:CYS206 2.6 11.9 0.2 SG A:CYS206 2.7 12.0 0.2 CB A:CYS206 2.9 8.9 0.8 O A:VAL135 3.1 13.2 1.0 HB3 A:CYS206 3.2 10.7 0.8 O A:GLN137 3.2 9.9 1.0 C5 A:BE7302 3.3 8.6 0.6 H A:GLN137 3.3 12.6 1.0 HB3 A:LEU204 3.3 13.8 1.0 HB2 A:CYS206 3.3 14.3 0.2 HA A:CYS206 3.4 8.8 0.8 CA A:CYS206 3.6 7.3 0.8 C A:VAL135 3.6 11.0 1.0 CA A:CYS206 3.6 10.5 0.2 N A:GLN137 3.6 10.5 1.0 HB2 A:CYS206 3.6 10.7 0.8 HA A:VAL135 3.7 12.7 1.0 HA A:CYS206 3.7 12.6 0.2 N A:CYS206 3.7 9.6 0.2 N A:CYS206 3.8 7.9 0.8 O A:HOH508 3.8 16.4 1.0 C A:GLU205 3.8 8.3 1.0 O A:GLU205 3.8 10.3 1.0 HA A:GLN136 3.8 14.1 1.0 C A:GLN137 3.9 9.2 1.0 C6 A:BE7302 3.9 11.3 0.6 H A:GLU205 4.0 10.5 1.0 C A:GLN136 4.1 11.0 1.0 H A:CYS206 4.1 11.5 0.2 N A:GLN136 4.1 10.9 1.0 CA A:VAL135 4.2 10.6 1.0 N A:GLU205 4.2 8.8 1.0 C4 A:BE7302 4.2 9.8 0.6 CA A:GLN136 4.2 11.7 1.0 CB A:LEU204 4.2 11.5 1.0 H A:CYS206 4.2 9.5 0.8 HA A:PRO138 4.3 11.9 1.0 CA A:GLN137 4.4 9.6 1.0 HD13 A:LEU204 4.4 19.6 1.0 HB2 A:LEU204 4.4 13.8 1.0 HB A:VAL135 4.5 14.6 1.0 C A:LEU204 4.6 8.4 1.0 CA A:GLU205 4.6 8.3 1.0 O A:ALA134 4.7 10.0 1.0 HD22 A:LEU204 4.7 19.8 1.0 N A:PRO138 4.7 9.9 1.0 H A:GLN136 4.8 13.0 1.0 HA A:GLN137 4.8 11.6 1.0 O A:GLN136 4.8 12.7 1.0 CA A:LEU204 4.9 9.5 1.0 CA A:PRO138 5.0 9.9 1.0 CB A:VAL135 5.0 12.2 1.0 C A:CYS206 5.0 9.3 0.2

Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with An Inhibitor Soaked at A Concentration of 0.01 Mm


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 An Inhibitor Soaked at A Concentration of 0.01 Mm within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg302 b:9.2 occ:0.60 HG A:BE7302 0.0 9.2 0.6 HG A:HG301 1.1 9.7 0.2 HB3 A:CYS206 2.1 14.3 0.2 C5 A:BE7302 2.2 8.6 0.6 SG A:CYS206 2.4 10.6 0.8 CB A:CYS206 2.9 11.9 0.2 O A:HOH486 2.9 15.6 1.0 O A:GLN137 3.0 9.9 1.0 HA A:CYS206 3.1 8.8 0.8 C4 A:BE7302 3.1 9.8 0.6 C6 A:BE7302 3.1 11.3 0.6 O A:GLU205 3.1 10.3 1.0 HA A:CYS206 3.3 12.6 0.2 HA A:PRO138 3.3 11.9 1.0 CB A:CYS206 3.4 8.9 0.8 C A:GLN137 3.4 9.2 1.0 C A:GLU205 3.4 8.3 1.0 CA A:CYS206 3.5 10.5 0.2 CA A:CYS206 3.5 7.3 0.8 SG A:CYS206 3.5 12.0 0.2 HB3 A:CYS206 3.5 10.7 0.8 H A:GLN137 3.6 12.6 1.0 N A:CYS206 3.6 9.6 0.2 HB2 A:CYS206 3.7 14.3 0.2 N A:CYS206 3.7 7.9 0.8 N A:GLN137 3.7 10.5 1.0 O A:HOH508 3.8 16.4 1.0 N A:PRO138 3.9 9.9 1.0 H A:GLU205 4.0 10.5 1.0 CA A:PRO138 4.1 9.9 1.0 HB3 A:LEU204 4.1 13.8 1.0 CA A:GLN137 4.1 9.6 1.0 O A:VAL135 4.2 13.2 1.0 C A:GLN136 4.2 11.0 1.0 HB2 A:CYS206 4.2 10.7 0.8 N A:GLU205 4.2 8.8 1.0 H A:CYS206 4.2 11.5 0.2 HA A:GLN136 4.3 14.1 1.0 H A:CYS206 4.3 9.5 0.8 CA A:GLU205 4.4 8.3 1.0 C3 A:BE7302 4.4 10.4 0.6 C7 A:BE7302 4.4 11.3 0.6 HA A:GLN137 4.4 11.6 1.0 C A:VAL135 4.5 11.0 1.0 HB2 A:GLU205 4.6 11.3 1.0 HA A:VAL135 4.6 12.7 1.0 CA A:GLN136 4.7 11.7 1.0 HD3 A:PRO138 4.7 14.5 1.0 O A:GLN136 4.7 12.7 1.0 N A:GLN136 4.9 10.9 1.0 C2 A:BE7302 4.9 11.5 0.6 HB3 A:PRO138 4.9 15.7 1.0 C A:LEU204 4.9 8.4 1.0 CD A:PRO138 4.9 12.1 1.0 C A:PRO138 5.0 9.6 1.0 C A:CYS206 5.0 7.6 0.8 C A:CYS206 5.0 9.3 0.2 CB A:GLU205 5.0 9.4 1.0

S.Gloeckner, M.Haake, A.Heine, G.Klebe. Human Carbonic Anhydrase II in Complex with An Inhibitor Soaked at A Concentration of 0.01 Mm To Be Published.