Mercury in PDB 6sdl: Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide, PDB code: 6sdl was solved by S.Gloeckner, H.D.Gerber, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.94 / 1.08
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.323, 41.696, 72.103, 90.00, 104.32, 90.00
R / Rfree (%)	13.6 / 15.4

The structure of Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide also contains other interesting chemical elements:

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

The binding sites of Mercury atom in the Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide (pdb code 6sdl). 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 (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide, PDB code: 6sdl:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in the Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide


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 (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg304 b:10.9 occ:0.40 HG A:BE7305 1.1 11.1 0.6 C5 A:BE7305 1.7 13.3 0.6 C4 A:BE7305 2.2 13.5 0.6 SG A:CYS206 2.3 10.7 0.4 O A:GLN137 2.9 9.9 0.4 C6 A:BE7305 2.9 14.3 0.6 O A:GLU205 3.0 10.3 1.0 O A:GLN137 3.0 8.9 0.6 HA A:CYS206 3.0 9.2 0.6 SG A:CYS206 3.2 9.1 0.6 HA A:CYS206 3.2 11.3 0.4 HA A:PRO138 3.3 12.5 1.0 CB A:CYS206 3.3 11.5 0.4 C A:GLU205 3.3 8.9 1.0 C A:GLN137 3.3 9.8 0.4 C A:GLN137 3.4 9.2 0.6 HB3 A:CYS206 3.5 13.8 0.4 CA A:CYS206 3.5 9.4 0.4 CA A:CYS206 3.6 7.7 0.6 C3 A:BE7305 3.6 15.2 0.6 H A:GLN137 3.6 12.4 0.4 N A:CYS206 3.6 7.4 0.6 O A:HOH532 3.6 22.7 1.0 H A:GLN137 3.6 11.8 0.6 N A:CYS206 3.7 8.7 0.4 CB A:CYS206 3.7 8.7 0.6 N A:GLN137 3.7 10.3 0.4 N A:GLN137 3.8 9.8 0.6 H A:GLU205 3.8 11.0 1.0 HB3 A:CYS206 3.8 10.5 0.6 N A:PRO138 3.9 9.7 1.0 HB3 A:LEU204 3.9 12.4 1.0 O A:VAL135 4.0 13.2 1.0 CA A:PRO138 4.0 10.4 1.0 N A:GLU205 4.0 9.2 1.0 C7 A:BE7305 4.1 15.7 0.6 CA A:GLN137 4.1 10.2 0.4 CA A:GLN137 4.1 9.8 0.6 HB2 A:CYS206 4.2 13.8 0.4 HG A:CYS206 4.2 10.9 0.6 CA A:GLU205 4.2 8.8 1.0 C A:GLN136 4.2 11.2 1.0 H A:CYS206 4.3 8.9 0.6 C2 A:BE7305 4.3 17.0 0.6 H A:CYS206 4.3 10.5 0.4 HA A:GLN137 4.4 11.7 0.6 HA A:GLN136 4.4 15.0 1.0 HA A:GLN137 4.4 12.2 0.4 HB2 A:GLU205 4.4 11.3 1.0 C A:VAL135 4.5 11.1 1.0 HD3 A:PRO138 4.6 13.4 1.0 HB2 A:CYS206 4.6 10.5 0.6 HA A:VAL135 4.7 13.2 1.0 HB3 A:PRO138 4.7 13.8 1.0 CA A:GLN136 4.7 12.5 1.0 O A:GLN136 4.7 12.8 1.0 C A:LEU204 4.8 8.2 1.0 CD A:PRO138 4.9 11.2 1.0 CB A:GLU205 4.9 9.4 1.0 CB A:LEU204 4.9 10.4 1.0 N A:GLN136 4.9 11.2 1.0 CB A:PRO138 5.0 11.5 1.0 C A:PRO138 5.0 9.2 1.0

Mercury binding site 2 out of 2 in the Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide


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 (R)-N-(3-(1H-Indol-1-Yl)- 2-Methylpropyl)-4-Sulfamoylbenzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg305 b:11.1 occ:0.60 HG A:BE7305 0.0 11.1 0.6 HG A:HG304 1.1 10.9 0.4 SG A:CYS206 1.4 10.7 0.4 C5 A:BE7305 2.2 13.3 0.6 SG A:CYS206 2.3 9.1 0.6 CB A:CYS206 2.8 11.5 0.4 HB3 A:CYS206 3.0 13.8 0.4 O A:VAL135 3.0 13.2 1.0 O A:GLN137 3.1 9.9 0.4 C6 A:BE7305 3.1 14.3 0.6 O A:GLN137 3.1 8.9 0.6 HG A:CYS206 3.1 10.9 0.6 C4 A:BE7305 3.2 13.5 0.6 CB A:CYS206 3.2 8.7 0.6 HB3 A:LEU204 3.2 12.4 1.0 HA A:CYS206 3.2 9.2 0.6 H A:GLN137 3.2 12.4 0.4 H A:GLN137 3.3 11.8 0.6 HB3 A:CYS206 3.3 10.5 0.6 HA A:CYS206 3.4 11.3 0.4 CA A:CYS206 3.5 9.4 0.4 HB2 A:CYS206 3.5 13.8 0.4 C A:VAL135 3.5 11.1 1.0 CA A:CYS206 3.5 7.7 0.6 N A:GLN137 3.6 10.3 0.4 N A:GLN137 3.6 9.8 0.6 HA A:VAL135 3.7 13.2 1.0 N A:CYS206 3.7 7.4 0.6 O A:GLU205 3.7 10.3 1.0 C A:GLN137 3.7 9.8 0.4 N A:CYS206 3.7 8.7 0.4 C A:GLU205 3.7 8.9 1.0 C A:GLN137 3.7 9.2 0.6 HA A:GLN136 3.9 15.0 1.0 O A:HOH532 3.9 22.7 1.0 H A:GLU205 3.9 11.0 1.0 C A:GLN136 4.1 11.2 1.0 HB2 A:CYS206 4.1 10.5 0.6 HA A:PRO138 4.1 12.5 1.0 N A:GLU205 4.1 9.2 1.0 H A:CYS206 4.1 8.9 0.6 CB A:LEU204 4.2 10.4 1.0 CA A:VAL135 4.2 11.0 1.0 N A:GLN136 4.2 11.2 1.0 H A:CYS206 4.2 10.5 0.4 CA A:GLN136 4.3 12.5 1.0 CA A:GLN137 4.3 10.2 0.4 CA A:GLN137 4.3 9.8 0.6 HB2 A:LEU204 4.3 12.4 1.0 C7 A:BE7305 4.4 15.7 0.6 HD13 A:LEU204 4.4 17.5 1.0 C3 A:BE7305 4.5 15.2 0.6 HB A:VAL135 4.5 14.2 1.0 N A:PRO138 4.5 9.7 1.0 C A:LEU204 4.5 8.2 1.0 CA A:GLU205 4.5 8.8 1.0 HD22 A:LEU204 4.6 19.0 1.0 O A:ALA134 4.6 10.0 1.0 HA A:GLN137 4.7 11.7 0.6 HA A:GLN137 4.7 12.2 0.4 CA A:PRO138 4.8 10.4 1.0 O A:GLN136 4.8 12.8 1.0 CA A:LEU204 4.9 8.7 1.0 H A:GLN136 4.9 13.5 1.0 CB A:VAL135 4.9 11.8 1.0 C2 A:BE7305 4.9 17.0 0.6 C A:CYS206 5.0 8.6 0.4 HA A:LEU204 5.0 10.4 1.0

S.Gloeckner, H.D.Gerber, A.Heine, G.Klebe. Human Carbonic Anhydrase II in Complex with (R)-N-(3-(1H-Indol-1-Yl)-2-Methylpropyl) -4-Sulfamoylbenzamide To Be Published.