Mercury in PDB 6i0w: Human Carbonic Anhydrase II in Complex with 4- Methoxybenzenesulfonamide

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

The structure of Human Carbonic Anhydrase II in Complex with 4- Methoxybenzenesulfonamide, PDB code: 6i0w 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)	34.96 / 1.04
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.375, 41.427, 72.258, 90.00, 104.63, 90.00
R / Rfree (%)	11.9 / 13.2

The structure of Human Carbonic Anhydrase II in Complex with 4- Methoxybenzenesulfonamide 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- Methoxybenzenesulfonamide (pdb code 6i0w). 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- Methoxybenzenesulfonamide, PDB code: 6i0w:
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- Methoxybenzenesulfonamide


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- Methoxybenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg302 b:10.2 occ:0.23 SG A:CYS206 1.3 8.6 0.8 HG A:MBO304 1.3 10.5 0.8 SG A:CYS206 2.4 8.2 0.2 O A:HOH533 2.5 17.8 1.0 HB3 A:CYS206 2.5 9.5 0.2 CB A:CYS206 2.8 8.3 0.8 CB A:CYS206 2.8 7.9 0.2 HB3 A:CYS206 3.1 10.0 0.8 O A:VAL135 3.1 11.3 1.0 HB3 A:LEU204 3.2 10.7 1.0 O A:GLN137 3.3 8.8 1.0 CE1 A:MBO304 3.3 10.9 0.8 HA A:CYS206 3.3 8.5 0.8 H A:GLN137 3.4 11.4 0.5 HA A:CYS206 3.4 8.9 0.2 H A:GLN137 3.5 11.4 0.5 CA A:CYS206 3.5 7.1 0.8 HB2 A:CYS206 3.5 10.0 0.8 CA A:CYS206 3.5 7.4 0.2 HA A:VAL135 3.5 12.2 1.0 C A:VAL135 3.5 10.0 1.0 N A:CYS206 3.6 7.3 0.2 N A:CYS206 3.7 7.0 0.8 C A:GLU205 3.7 7.6 1.0 HB2 A:CYS206 3.7 9.5 0.2 N A:GLN137 3.7 9.5 1.0 O A:GLU205 3.8 8.9 1.0 HA A:GLN136 3.8 12.6 0.5 O A:HOH570 3.8 15.9 1.0 H A:GLU205 3.9 9.1 1.0 C A:GLN137 3.9 8.8 1.0 H A:CYS206 3.9 8.8 0.2 HA A:GLN136 4.0 13.0 0.5 N A:GLU205 4.1 7.6 1.0 C A:GLN136 4.1 10.1 0.5 CA A:VAL135 4.1 10.1 1.0 CE2 A:MBO304 4.1 12.0 0.8 N A:GLN136 4.1 10.2 0.5 N A:GLN136 4.2 10.3 0.5 CB A:LEU204 4.2 8.9 1.0 H A:CYS206 4.2 8.3 0.8 C A:GLN136 4.2 9.9 0.5 CA A:GLN136 4.2 10.5 0.5 CA A:GLN136 4.3 10.8 0.5 CE6 A:MBO304 4.3 11.2 0.8 HA A:PRO138 4.3 11.3 0.5 HB A:VAL135 4.3 13.0 1.0 HB2 A:LEU204 4.4 10.7 1.0 HA A:PRO138 4.4 11.1 0.5 HD13 A:LEU204 4.4 14.4 1.0 CA A:GLN137 4.5 9.1 1.0 C A:LEU204 4.5 7.2 1.0 O A:HOH617 4.5 45.2 1.0 CA A:GLU205 4.5 7.8 1.0 HD22 A:LEU204 4.6 15.6 1.0 O A:ALA134 4.6 9.0 1.0 N A:PRO138 4.8 9.0 0.5 O A:GLN136 4.8 10.3 0.5 N A:PRO138 4.8 9.0 0.5 H A:GLN136 4.8 12.2 0.5 CB A:VAL135 4.8 10.8 1.0 H A:GLN136 4.8 12.3 0.5 CA A:LEU204 4.9 7.8 1.0 C A:CYS206 4.9 7.2 0.8 HA A:GLN137 4.9 10.9 1.0 C A:CYS206 4.9 7.2 0.2 O A:GLN136 5.0 10.2 0.5 HA A:LEU204 5.0 9.4 1.0

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


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- Methoxybenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg303 b:11.6 occ:0.20 NE2 A:HIS64 1.1 13.4 0.5 CD2 A:HIS64 1.3 12.5 0.5 HD2 A:HIS64 1.3 15.7 0.3 HD2 A:HIS64 1.8 15.0 0.5 CE1 A:HIS64 2.0 13.4 0.5 ND1 A:HIS64 2.1 14.1 0.2 CG A:HIS64 2.2 12.0 0.5 CD2 A:HIS64 2.3 13.1 0.3 ND1 A:HIS64 2.4 13.2 0.5 HE1 A:HIS64 2.7 16.1 0.5 O A:ASN62 2.9 12.4 1.0 CE1 A:HIS64 2.9 14.9 0.2 O A:HOH543 3.0 13.3 0.6 HE1 A:HIS64 3.0 17.9 0.2 HB3 A:HIS64 3.1 14.5 0.3 HB3 A:HIS64 3.2 14.5 0.2 CG A:HIS64 3.2 13.2 0.3 CG A:HIS64 3.2 13.1 0.2 HD1 A:HIS64 3.2 15.8 0.5 NE2 A:HIS64 3.3 14.1 0.3 CB A:HIS64 3.5 10.2 0.5 HE1 A:HIS4 3.5 37.5 1.0 H A:HIS64 3.5 12.5 0.2 HE2 A:HIS64 3.5 16.9 0.3 N A:HIS64 3.5 10.4 0.2 CB A:HIS64 3.6 12.1 0.3 N A:HIS64 3.6 10.4 0.3 HA3 A:GLY63 3.6 13.2 1.0 N A:HIS64 3.6 9.9 0.5 H A:HIS64 3.6 12.5 0.3 CB A:HIS64 3.6 12.1 0.2 H A:HIS64 3.7 11.8 0.5 C A:GLY63 3.7 10.6 1.0 HB2 A:HIS64 3.7 12.2 0.5 C A:ASN62 3.9 10.9 1.0 CA A:GLY63 4.0 11.0 1.0 O A:GLY63 4.1 11.9 1.0 CA A:HIS64 4.1 10.1 0.5 NE2 A:HIS64 4.1 14.1 0.2 CE1 A:HIS4 4.1 31.3 1.0 CA A:HIS64 4.2 11.1 0.2 CA A:HIS64 4.2 11.1 0.3 HZ2 A:TRP5 4.2 15.6 1.0 HB3 A:HIS64 4.2 12.2 0.5 CD2 A:HIS64 4.2 13.1 0.2 CZ2 A:TRP5 4.3 13.0 1.0 ND1 A:HIS64 4.3 14.5 0.3 OD1 A:ASN62 4.3 10.4 1.0 HA A:HIS64 4.4 12.1 0.5 N A:GLY63 4.4 10.6 1.0 HB2 A:HIS64 4.4 14.5 0.3 CE1 A:HIS64 4.4 15.0 0.3 HB2 A:ASN62 4.5 13.3 1.0 HB2 A:HIS64 4.5 14.5 0.2 HA A:HIS64 4.6 13.3 0.2 HA A:HIS64 4.6 13.3 0.3 CH2 A:TRP5 4.6 12.5 1.0 HH2 A:TRP5 4.7 15.0 1.0 CG A:ASN62 4.8 10.9 1.0 HD1 A:HIS4 4.8 36.9 1.0 O A:HOH531 4.8 18.1 1.0 ND1 A:HIS4 4.8 30.8 1.0 CE2 A:TRP5 4.8 12.4 1.0 HE2 A:HIS64 4.9 16.9 0.2 HA2 A:GLY63 4.9 13.2 1.0 NE2 A:HIS4 4.9 31.7 1.0 CB A:ASN62 5.0 11.1 1.0

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


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- Methoxybenzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg304 b:10.5 occ:0.77 HG A:MBO304 0.0 10.5 0.8 HG A:HG302 1.3 10.2 0.2 CE1 A:MBO304 2.1 10.9 0.8 SG A:CYS206 2.4 8.6 0.8 HB3 A:CYS206 2.9 9.5 0.2 O A:HOH533 3.0 17.8 1.0 O A:GLN137 3.0 8.8 1.0 O A:GLU205 3.0 8.9 1.0 CE6 A:MBO304 3.0 11.2 0.8 HA A:CYS206 3.1 8.5 0.8 CE2 A:MBO304 3.1 12.0 0.8 HA A:CYS206 3.1 8.9 0.2 HA A:PRO138 3.3 11.3 0.5 CB A:CYS206 3.3 7.9 0.2 HA A:PRO138 3.3 11.1 0.5 C A:GLU205 3.4 7.6 1.0 CB A:CYS206 3.4 8.3 0.8 C A:GLN137 3.4 8.8 1.0 SG A:CYS206 3.4 8.2 0.2 CA A:CYS206 3.5 7.4 0.2 CA A:CYS206 3.5 7.1 0.8 N A:CYS206 3.6 7.3 0.2 HB3 A:CYS206 3.6 10.0 0.8 N A:CYS206 3.7 7.0 0.8 H A:GLN137 3.7 11.4 0.5 H A:GLN137 3.8 11.4 0.5 O A:HOH570 3.8 15.9 1.0 N A:GLN137 3.8 9.5 1.0 N A:PRO138 3.9 9.0 0.5 N A:PRO138 3.9 9.0 0.5 H A:GLU205 4.0 9.1 1.0 CA A:PRO138 4.0 9.5 0.5 CA A:PRO138 4.0 9.3 0.5 CA A:GLN137 4.1 9.1 1.0 C A:GLN136 4.2 10.1 0.5 HB3 A:LEU204 4.2 10.7 1.0 H A:CYS206 4.2 8.8 0.2 N A:GLU205 4.2 7.6 1.0 HB2 A:CYS206 4.2 10.0 0.8 O A:VAL135 4.2 11.3 1.0 C A:GLN136 4.3 9.9 0.5 HB2 A:CYS206 4.3 9.5 0.2 CA A:GLU205 4.3 7.8 1.0 HA A:GLN136 4.3 12.6 0.5 CE5 A:MBO304 4.4 12.2 0.8 H A:CYS206 4.4 8.3 0.8 CE3 A:MBO304 4.4 12.7 0.8 O A:HOH617 4.4 45.2 1.0 HA A:GLN136 4.4 13.0 0.5 HB2 A:GLU205 4.4 9.5 1.0 HA A:GLN137 4.5 10.9 1.0 O A:GLN136 4.6 10.3 0.5 C A:VAL135 4.6 10.0 1.0 HD3 A:PRO138 4.6 12.0 0.5 HA A:VAL135 4.7 12.2 1.0 CA A:GLN136 4.7 10.5 0.5 HB3 A:PRO138 4.7 13.2 0.5 CA A:GLN136 4.7 10.8 0.5 HD3 A:PRO138 4.8 12.3 0.5 CD A:PRO138 4.8 10.0 0.5 O A:GLN136 4.8 10.2 0.5 HG3 A:PRO138 4.8 12.4 0.5 O A:HOH616 4.8 28.1 1.0 C A:PRO138 4.9 8.8 0.5 CB A:GLU205 4.9 7.9 1.0 CE4 A:MBO304 4.9 12.9 0.8 N A:GLN136 4.9 10.2 0.5 N A:GLN136 4.9 10.3 0.5 C A:LEU204 4.9 7.2 1.0 C A:CYS206 5.0 7.2 0.8 C A:CYS206 5.0 7.2 0.2 CD A:PRO138 5.0 10.2 0.5 CB A:PRO138 5.0 11.0 0.5

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