Mercury in PDB 6rig: Human Carbonic Anhydrase II in Complex with 4- Hydroxybenzenesulfonamide

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

The structure of Human Carbonic Anhydrase II in Complex with 4- Hydroxybenzenesulfonamide, PDB code: 6rig 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)	41.05 / 1.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.418, 41.490, 72.141, 90.00, 104.61, 90.00
R / Rfree (%)	11.9 / 13.6

The structure of Human Carbonic Anhydrase II in Complex with 4- Hydroxybenzenesulfonamide 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- Hydroxybenzenesulfonamide (pdb code 6rig). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 3 binding sites of Mercury where determined in the Human Carbonic Anhydrase II in Complex with 4- Hydroxybenzenesulfonamide, PDB code: 6rig:
Jump to Mercury binding site number: 1; 2; 3;

Mercury binding site 1 out of 3 in the Human Carbonic Anhydrase II in Complex with 4- Hydroxybenzenesulfonamide


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- Hydroxybenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg302 b:11.1 occ:0.31 HG A:BE7304 1.3 9.3 0.7 SG A:CYS206 1.3 7.6 0.7 SG A:CYS206 2.3 8.6 0.3 O A:HOH553 2.5 24.9 1.0 CB A:CYS206 2.8 7.9 0.7 HB3 A:CYS206 2.8 10.9 0.3 CB A:CYS206 3.0 9.1 0.3 HB3 A:CYS206 3.0 9.4 0.7 O A:VAL135 3.1 11.1 1.0 O A:GLN137 3.2 8.4 1.0 HB3 A:LEU204 3.3 9.8 1.0 HA A:CYS206 3.3 9.3 0.3 HA A:CYS206 3.3 7.3 0.7 H A:GLN137 3.4 10.1 1.0 C5 A:BE7304 3.4 9.5 0.7 HB2 A:CYS206 3.5 9.4 0.7 CA A:CYS206 3.5 6.1 0.7 CA A:CYS206 3.5 7.8 0.3 C A:VAL135 3.5 9.0 1.0 HA A:VAL135 3.6 10.9 1.0 N A:CYS206 3.6 7.5 0.3 N A:GLN137 3.7 8.4 1.0 N A:CYS206 3.7 6.1 0.7 C A:GLU205 3.8 7.1 1.0 O A:GLU205 3.8 8.9 1.0 C A:GLN137 3.8 8.2 1.0 O A:HOH548 3.9 16.1 1.0 HB2 A:CYS206 3.9 10.9 0.3 H A:GLU205 3.9 8.5 1.0 HA A:GLN136 3.9 11.8 1.0 H A:CYS206 4.0 9.0 0.3 C A:GLN136 4.1 9.5 1.0 CA A:VAL135 4.1 9.1 1.0 C6 A:BE7304 4.1 10.1 0.7 N A:GLU205 4.1 7.1 1.0 N A:GLN136 4.1 9.4 1.0 CB A:LEU204 4.2 8.2 1.0 H A:CYS206 4.2 7.3 0.7 HA A:PRO138 4.2 11.1 0.5 CA A:GLN136 4.3 9.9 1.0 HA A:PRO138 4.3 9.9 0.5 C4 A:BE7304 4.3 10.4 0.7 HB A:VAL135 4.3 12.3 1.0 CA A:GLN137 4.4 8.4 1.0 HB2 A:LEU204 4.4 9.8 1.0 HD13 A:LEU204 4.5 14.4 1.0 C A:LEU204 4.5 6.7 1.0 CA A:GLU205 4.6 7.0 1.0 O A:ALA134 4.6 8.5 1.0 N A:PRO138 4.7 8.0 0.5 HD22 A:LEU204 4.7 14.8 1.0 N A:PRO138 4.7 9.0 0.5 H A:GLN136 4.8 11.3 1.0 CB A:VAL135 4.8 10.3 1.0 O A:GLN136 4.8 10.2 1.0 HA A:GLN137 4.8 10.0 1.0 CA A:LEU204 4.9 7.6 1.0 C A:CYS206 4.9 6.6 0.7 CA A:PRO138 4.9 9.2 0.5 O A:HOH463 4.9 32.3 1.0 CA A:PRO138 4.9 8.2 0.5 C A:CYS206 5.0 7.2 0.3

Mercury binding site 2 out of 3 in the Human Carbonic Anhydrase II in Complex with 4- Hydroxybenzenesulfonamide


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- Hydroxybenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg303 b:10.1 occ:0.18 CD2 A:HIS64 1.3 16.9 0.4 HD2 A:HIS64 1.4 20.2 0.4 NE2 A:HIS64 1.6 16.2 0.4 ND1 A:HIS64 2.1 12.7 0.6 CG A:HIS64 2.4 15.8 0.4 CE1 A:HIS64 2.6 13.8 0.4 O A:ASN62 2.9 11.1 1.0 ND1 A:HIS64 2.9 16.1 0.4 CE1 A:HIS64 3.0 13.2 0.6 HE1 A:HIS64 3.1 15.8 0.6 HB3 A:HIS64 3.2 13.7 0.6 CG A:HIS64 3.2 10.9 0.6 HE1 A:HIS64 3.4 16.6 0.4 CB A:HIS64 3.5 12.8 0.4 HE1 A:HIS4 3.6 37.2 1.0 HB2 A:HIS64 3.6 15.3 0.4 HA3 A:GLY63 3.6 12.5 1.0 N A:HIS64 3.6 9.6 0.6 H A:HIS64 3.6 11.5 0.6 N A:HIS64 3.6 10.3 0.4 CB A:HIS64 3.6 11.4 0.6 H A:HIS64 3.7 12.4 0.4 C A:GLY63 3.7 9.9 1.0 HD1 A:HIS64 3.7 19.3 0.4 C A:ASN62 3.9 10.0 1.0 CA A:GLY63 4.0 10.4 1.0 O A:GLY63 4.1 11.9 1.0 CE1 A:HIS4 4.1 31.0 1.0 CA A:HIS64 4.2 11.1 0.4 HZ2 A:TRP5 4.2 14.0 1.0 NE2 A:HIS64 4.2 13.6 0.6 CA A:HIS64 4.2 10.1 0.6 HB3 A:HIS64 4.3 15.3 0.4 CD2 A:HIS64 4.3 12.2 0.6 CZ2 A:TRP5 4.4 11.7 1.0 OD1 A:ASN62 4.4 9.4 1.0 N A:GLY63 4.4 9.6 1.0 HB2 A:ASN62 4.5 12.7 1.0 HA A:HIS64 4.5 13.3 0.4 HB2 A:HIS64 4.5 13.7 0.6 HA A:HIS64 4.6 12.1 0.6 CH2 A:TRP5 4.7 11.4 1.0 HH2 A:TRP5 4.7 13.6 1.0 HE2 A:HIS4 4.7 37.5 1.0 NE2 A:HIS4 4.7 31.2 1.0 CG A:ASN62 4.8 9.9 1.0 O A:HOH403 4.8 20.6 1.0 CE2 A:TRP5 4.9 10.6 1.0 ND1 A:HIS4 4.9 30.1 1.0 HE2 A:HIS64 4.9 16.3 0.6 HA2 A:GLY63 4.9 12.5 1.0 CB A:ASN62 5.0 10.6 1.0 HD1 A:HIS4 5.0 36.2 1.0

Mercury binding site 3 out of 3 in the Human Carbonic Anhydrase II in Complex with 4- Hydroxybenzenesulfonamide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Human Carbonic Anhydrase II in Complex with 4- Hydroxybenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg304 b:9.3 occ:0.69 HG A:BE7304 0.0 9.3 0.7 HG A:HG302 1.3 11.1 0.3 C5 A:BE7304 2.2 9.5 0.7 SG A:CYS206 2.4 7.6 0.7 O A:HOH553 2.9 24.9 1.0 O A:GLN137 3.0 8.4 1.0 HA A:CYS206 3.0 9.3 0.3 O A:GLU205 3.0 8.9 1.0 HA A:CYS206 3.0 7.3 0.7 C4 A:BE7304 3.1 10.4 0.7 C6 A:BE7304 3.1 10.1 0.7 HA A:PRO138 3.2 11.1 0.5 HA A:PRO138 3.3 9.9 0.5 HB3 A:CYS206 3.3 10.9 0.3 SG A:CYS206 3.3 8.6 0.3 CB A:CYS206 3.3 7.9 0.7 C A:GLN137 3.4 8.2 1.0 C A:GLU205 3.4 7.1 1.0 HB3 A:CYS206 3.5 9.4 0.7 CB A:CYS206 3.5 9.1 0.3 CA A:CYS206 3.5 6.1 0.7 CA A:CYS206 3.5 7.8 0.3 N A:CYS206 3.6 7.5 0.3 N A:CYS206 3.7 6.1 0.7 H A:GLN137 3.7 10.1 1.0 O A:HOH548 3.8 16.1 1.0 N A:GLN137 3.8 8.4 1.0 N A:PRO138 3.9 8.0 0.5 N A:PRO138 3.9 9.0 0.5 H A:GLU205 3.9 8.5 1.0 CA A:PRO138 4.0 9.2 0.5 CA A:PRO138 4.0 8.2 0.5 CA A:GLN137 4.1 8.4 1.0 HB3 A:LEU204 4.2 9.8 1.0 N A:GLU205 4.2 7.1 1.0 O A:VAL135 4.2 11.1 1.0 HB2 A:CYS206 4.2 9.4 0.7 C A:GLN136 4.2 9.5 1.0 H A:CYS206 4.2 9.0 0.3 CA A:GLU205 4.3 7.0 1.0 C3 A:BE7304 4.4 11.2 0.7 H A:CYS206 4.4 7.3 0.7 C7 A:BE7304 4.4 11.0 0.7 HA A:GLN137 4.4 10.0 1.0 HB2 A:GLU205 4.5 9.5 1.0 HA A:GLN136 4.5 11.8 1.0 HB2 A:CYS206 4.5 10.9 0.3 C A:VAL135 4.6 9.0 1.0 HD3 A:PRO138 4.6 10.4 0.5 O A:GLN136 4.7 10.2 1.0 HA A:VAL135 4.7 10.9 1.0 HB3 A:PRO138 4.7 13.2 0.5 CA A:GLN136 4.8 9.9 1.0 HD3 A:PRO138 4.8 12.6 0.5 CD A:PRO138 4.8 8.7 0.5 C A:PRO138 4.8 7.9 0.5 HG3 A:PRO138 4.9 11.3 0.5 CB A:GLU205 4.9 8.0 1.0 C A:LEU204 4.9 6.7 1.0 C2 A:BE7304 4.9 11.6 0.7 N A:GLN136 5.0 9.4 1.0 C A:PRO138 5.0 8.5 0.5 CD A:PRO138 5.0 10.5 0.5 C A:CYS206 5.0 6.6 0.7 CB A:PRO138 5.0 11.0 0.5 C A:CYS206 5.0 7.2 0.3

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