Mercury in PDB 6sbl: Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide

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

The structure of Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide, PDB code: 6sbl was solved by S.Gloeckner, K.Ngo, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.03 / 0.94
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.339, 41.568, 72.026, 90.00, 104.30, 90.00
R / Rfree (%)	12.1 / 13.7

The structure of Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Mercury atom in the Human Carbonic Anhydrase II in Complex with 4-Hexylbenzenesulfonamide (pdb code 6sbl). 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-Hexylbenzenesulfonamide, PDB code: 6sbl:
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-Hexylbenzenesulfonamide


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-Hexylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg305 b:8.4 occ:0.52 HG A:BE7305 0.0 8.4 0.5 HG A:HG308 1.1 8.9 0.3 SG A:CYS206 1.6 10.9 0.3 HB3 A:CYS206 1.9 15.7 0.2 C5 A:BE7305 2.2 9.3 0.5 SG A:CYS206 2.3 8.9 0.5 CB A:CYS206 2.8 13.1 0.2 CB A:CYS206 3.0 9.5 0.3 O A:VAL135 3.0 11.6 1.0 C6 A:BE7305 3.1 9.8 0.5 C4 A:BE7305 3.1 10.1 0.5 O A:GLN137 3.1 8.1 0.6 O A:GLN137 3.1 8.6 0.4 CB A:CYS206 3.1 8.5 0.5 HB3 A:LEU204 3.2 10.9 1.0 HB3 A:CYS206 3.2 10.2 0.5 HB3 A:CYS206 3.2 11.3 0.3 H A:GLN137 3.3 11.2 0.4 H A:GLN137 3.3 10.6 0.6 HA A:CYS206 3.3 8.2 0.5 HA A:CYS206 3.4 8.2 0.3 HB2 A:CYS206 3.4 15.7 0.2 HA A:CYS206 3.5 12.8 0.2 CA A:CYS206 3.5 6.9 0.5 CA A:CYS206 3.5 6.9 0.3 CA A:CYS206 3.5 10.6 0.2 C A:VAL135 3.6 9.5 1.0 N A:CYS206 3.6 6.9 0.5 N A:CYS206 3.6 6.9 0.3 N A:GLN137 3.6 9.3 0.4 N A:GLN137 3.6 8.8 0.6 N A:CYS206 3.6 8.7 0.2 C A:GLU205 3.7 7.4 1.0 C A:GLN137 3.7 8.4 0.4 C A:GLN137 3.7 7.6 0.6 O A:GLU205 3.7 9.6 1.0 HB2 A:CYS206 3.7 11.3 0.3 HA A:VAL135 3.7 11.7 1.0 SG A:CYS206 3.8 14.2 0.2 O A:HOH538 3.8 20.2 1.0 H A:GLU205 3.8 8.9 1.0 HG A:CYS206 3.9 17.1 0.2 HA A:GLN136 4.0 13.0 1.0 HB2 A:CYS206 4.0 10.2 0.5 N A:GLU205 4.0 7.4 1.0 H A:CYS206 4.0 8.3 0.5 H A:CYS206 4.1 8.3 0.3 CB A:LEU204 4.1 9.1 1.0 H A:CYS206 4.1 10.4 0.2 HA A:PRO138 4.1 10.5 1.0 C A:GLN136 4.1 9.7 1.0 N A:GLN136 4.2 9.8 1.0 CA A:VAL135 4.2 9.8 1.0 CA A:GLN137 4.2 9.1 0.4 CA A:GLN137 4.3 8.2 0.6 HB2 A:LEU204 4.3 10.9 1.0 CA A:GLN136 4.3 10.8 1.0 HD13 A:LEU204 4.3 15.8 1.0 C3 A:BE7305 4.4 12.1 0.5 C7 A:BE7305 4.4 11.9 0.5 C A:LEU204 4.4 7.2 1.0 HD22 A:LEU204 4.5 16.3 1.0 CA A:GLU205 4.5 7.1 1.0 HB A:VAL135 4.5 12.9 1.0 N A:PRO138 4.5 8.5 1.0 O A:ALA134 4.7 9.2 1.0 HA A:GLN137 4.7 9.8 0.6 HA A:GLN137 4.7 11.0 0.4 CA A:PRO138 4.8 8.7 1.0 CA A:LEU204 4.8 7.8 1.0 O A:GLN136 4.9 10.9 1.0 C2 A:BE7305 4.9 12.6 0.5 H A:GLN136 4.9 11.8 1.0 C A:CYS206 4.9 10.6 0.2 HA A:LEU204 4.9 9.4 1.0 C A:CYS206 5.0 7.2 0.5 C A:CYS206 5.0 6.1 0.3 CB A:VAL135 5.0 10.7 1.0 O A:LEU204 5.0 7.0 1.0

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


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-Hexylbenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg308 b:8.9 occ:0.32 HG A:BE7305 1.1 8.4 0.5 C5 A:BE7305 1.7 9.3 0.5 C4 A:BE7305 2.2 10.1 0.5 SG A:CYS206 2.5 10.9 0.3 HB3 A:CYS206 2.5 15.7 0.2 C6 A:BE7305 2.9 9.8 0.5 O A:GLU205 3.0 9.6 1.0 O A:GLN137 3.0 8.1 0.6 O A:GLN137 3.0 8.6 0.4 HA A:CYS206 3.1 8.2 0.5 SG A:CYS206 3.1 8.9 0.5 HA A:CYS206 3.1 8.2 0.3 HA A:CYS206 3.2 12.8 0.2 C A:GLU205 3.3 7.4 1.0 HA A:PRO138 3.3 10.5 1.0 CB A:CYS206 3.3 13.1 0.2 C A:GLN137 3.3 8.4 0.4 C A:GLN137 3.3 7.6 0.6 CB A:CYS206 3.4 9.5 0.3 C3 A:BE7305 3.5 12.1 0.5 CA A:CYS206 3.5 6.9 0.5 CA A:CYS206 3.5 10.6 0.2 CA A:CYS206 3.5 6.9 0.3 O A:HOH538 3.5 20.2 1.0 N A:CYS206 3.5 6.9 0.5 N A:CYS206 3.6 6.9 0.3 N A:CYS206 3.6 8.7 0.2 CB A:CYS206 3.6 8.5 0.5 HB3 A:CYS206 3.6 10.2 0.5 H A:GLN137 3.7 11.2 0.4 H A:GLU205 3.7 8.9 1.0 H A:GLN137 3.7 10.6 0.6 HB3 A:CYS206 3.7 11.3 0.3 N A:GLN137 3.8 9.3 0.4 HB3 A:LEU204 3.8 10.9 1.0 N A:GLN137 3.8 8.8 0.6 HB2 A:CYS206 3.9 15.7 0.2 N A:PRO138 3.9 8.5 1.0 N A:GLU205 3.9 7.4 1.0 O A:VAL135 4.0 11.6 1.0 C7 A:BE7305 4.0 11.9 0.5 CA A:PRO138 4.0 8.7 1.0 CA A:GLN137 4.1 9.1 0.4 CA A:GLN137 4.1 8.2 0.6 CA A:GLU205 4.1 7.1 1.0 H A:CYS206 4.2 8.3 0.5 H A:CYS206 4.2 8.3 0.3 H A:CYS206 4.2 10.4 0.2 C2 A:BE7305 4.2 12.6 0.5 HB2 A:CYS206 4.3 11.3 0.3 C A:GLN136 4.3 9.7 1.0 HB2 A:GLU205 4.4 10.0 1.0 HA A:GLN137 4.4 9.8 0.6 HA A:GLN137 4.4 11.0 0.4 HA A:GLN136 4.4 13.0 1.0 SG A:CYS206 4.5 14.2 0.2 C A:VAL135 4.5 9.5 1.0 HB2 A:CYS206 4.5 10.2 0.5 HD3 A:PRO138 4.6 12.2 1.0 C A:LEU204 4.7 7.2 1.0 HA A:VAL135 4.7 11.7 1.0 CB A:LEU204 4.7 9.1 1.0 HB3 A:PRO138 4.7 13.0 1.0 CA A:GLN136 4.8 10.8 1.0 CB A:GLU205 4.8 8.3 1.0 O A:GLN136 4.8 10.9 1.0 HG A:CYS206 4.8 17.1 0.2 CD A:PRO138 4.9 10.2 1.0 HD22 A:LEU204 4.9 16.3 1.0 N A:GLN136 4.9 9.8 1.0 HA A:GLU205 4.9 8.5 1.0 C A:CYS206 5.0 10.6 0.2

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