Mercury in PDB 6sg0: Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide

All present enzymatic activity of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide:
4.2.1.1;

The structure of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide, PDB code: 6sg0 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)	40.03 / 1.13
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.397, 41.752, 72.211, 90.00, 104.45, 90.00
R / Rfree (%)	12.6 / 14.5

The structure of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide also contains other interesting chemical elements:

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

The binding sites of Mercury atom in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide (pdb code 6sg0). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 3 binding sites of Mercury where determined in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide, PDB code: 6sg0:
Jump to Mercury binding site number: 1; 2; 3;

Mercury binding site 1 out of 3 in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg303 b:11.5 occ:0.37 HG A:BE7305 1.1 8.9 0.5 SG A:CYS206 1.5 8.7 0.6 HB3 A:CYS206 2.1 15.3 0.4 SG A:CYS206 2.5 11.0 0.4 O A:HOH520 2.5 24.2 1.0 CB A:CYS206 2.6 12.7 0.4 CB A:CYS206 2.9 7.4 0.6 O A:GLN137 3.0 7.9 0.6 HB3 A:CYS206 3.1 8.8 0.6 O A:VAL135 3.2 12.9 1.0 H A:GLN137 3.2 11.8 0.6 H A:GLN137 3.2 12.6 0.4 HA A:CYS206 3.2 7.9 0.6 C5 A:BE7305 3.3 9.4 0.5 O A:GLN137 3.3 9.5 0.4 HB3 A:LEU204 3.4 12.2 1.0 HB2 A:CYS206 3.4 15.3 0.4 CA A:CYS206 3.5 6.6 0.6 CA A:CYS206 3.5 11.2 0.4 HA A:CYS206 3.5 13.5 0.4 N A:GLN137 3.6 9.8 0.6 C A:VAL135 3.6 10.7 1.0 N A:GLN137 3.6 10.5 0.4 N A:CYS206 3.6 10.3 0.4 HA A:VAL135 3.6 12.9 1.0 HB2 A:CYS206 3.7 8.8 0.6 N A:CYS206 3.7 7.3 0.6 C A:GLU205 3.7 8.8 1.0 C A:GLN137 3.7 8.7 0.6 O A:GLU205 3.7 10.7 1.0 C A:GLN137 3.8 10.0 0.4 HA A:GLN136 3.8 13.5 1.0 O A:HOH540 3.9 19.9 1.0 H A:GLU205 3.9 10.3 1.0 C6 A:BE7305 4.0 10.6 0.5 C A:GLN136 4.0 10.7 1.0 H A:CYS206 4.0 12.4 0.4 N A:GLU205 4.1 8.6 1.0 N A:GLN136 4.1 10.7 1.0 HA A:PRO138 4.2 12.1 1.0 CA A:VAL135 4.2 10.8 1.0 CA A:GLN136 4.2 11.3 1.0 H A:CYS206 4.2 8.8 0.6 C4 A:BE7305 4.2 10.7 0.5 CA A:GLN137 4.3 8.7 0.6 CB A:LEU204 4.3 10.2 1.0 CA A:GLN137 4.3 9.9 0.4 HB A:VAL135 4.5 13.7 1.0 HB2 A:LEU204 4.5 12.2 1.0 CA A:GLU205 4.5 9.1 1.0 HD13 A:LEU204 4.5 17.2 1.0 C A:LEU204 4.6 8.4 1.0 N A:PRO138 4.6 9.7 1.0 O A:ALA134 4.6 10.0 1.0 HA A:GLN137 4.7 10.4 0.6 HA A:GLN137 4.7 11.9 0.4 H A:GLN136 4.8 12.8 1.0 HD22 A:LEU204 4.8 19.2 1.0 CA A:PRO138 4.8 10.1 1.0 O A:GLN136 4.8 11.8 1.0 C A:CYS206 4.9 9.8 0.4 C A:CYS206 4.9 7.3 0.6 CB A:VAL135 4.9 11.4 1.0 CA A:LEU204 4.9 8.5 1.0

Mercury binding site 2 out of 3 in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg304 b:22.2 occ:0.12 ND1 A:HIS64 2.3 12.9 1.0 O A:ASN62 3.0 12.7 1.0 HB3 A:HIS64 3.0 14.7 1.0 CE1 A:HIS64 3.2 13.7 1.0 O A:HOH507 3.2 34.7 1.0 CG A:HIS64 3.3 12.1 1.0 HE1 A:HIS64 3.3 16.4 1.0 H A:HIS64 3.5 11.5 1.0 N A:HIS64 3.5 9.6 1.0 CB A:HIS64 3.6 12.2 1.0 HA3 A:GLY63 3.6 13.7 1.0 C A:GLY63 3.7 10.4 1.0 HZ2 A:TRP5 3.9 17.1 1.0 C A:ASN62 3.9 11.0 1.0 CA A:GLY63 4.1 11.4 1.0 CZ2 A:TRP5 4.1 14.2 1.0 CA A:HIS64 4.1 10.9 1.0 OD1 A:ASN62 4.1 10.4 1.0 O A:GLY63 4.2 11.5 1.0 NE2 A:HIS64 4.3 14.6 1.0 CD2 A:HIS64 4.4 13.3 1.0 HB2 A:ASN62 4.4 14.1 1.0 HB2 A:HIS64 4.4 14.7 1.0 N A:GLY63 4.4 10.6 1.0 CH2 A:TRP5 4.5 14.4 1.0 HH2 A:TRP5 4.5 17.3 1.0 HA A:HIS64 4.6 13.1 1.0 CG A:ASN62 4.7 11.6 1.0 CE2 A:TRP5 4.7 14.1 1.0 CB A:ASN62 4.9 11.7 1.0 O A:HOH530 4.9 19.9 1.0 HA2 A:GLY63 5.0 13.7 1.0

Mercury binding site 3 out of 3 in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg305 b:8.9 occ:0.49 HG A:BE7305 0.0 8.9 0.5 HG A:HG303 1.1 11.5 0.4 C5 A:BE7305 2.2 9.4 0.5 HB3 A:CYS206 2.4 15.3 0.4 SG A:CYS206 2.5 8.7 0.6 O A:GLN137 2.9 7.9 0.6 O A:HOH520 2.9 24.2 1.0 HA A:CYS206 3.0 7.9 0.6 O A:GLU205 3.0 10.7 1.0 CB A:CYS206 3.1 12.7 0.4 C4 A:BE7305 3.1 10.7 0.5 C6 A:BE7305 3.2 10.6 0.5 O A:GLN137 3.2 9.5 0.4 HA A:CYS206 3.2 13.5 0.4 C A:GLN137 3.3 8.7 0.6 HA A:PRO138 3.3 12.1 1.0 C A:GLU205 3.4 8.8 1.0 SG A:CYS206 3.4 11.0 0.4 C A:GLN137 3.4 10.0 0.4 CB A:CYS206 3.4 7.4 0.6 CA A:CYS206 3.5 11.2 0.4 CA A:CYS206 3.5 6.6 0.6 H A:GLN137 3.6 11.8 0.6 H A:GLN137 3.6 12.6 0.4 N A:CYS206 3.6 10.3 0.4 HB3 A:CYS206 3.6 8.8 0.6 N A:CYS206 3.7 7.3 0.6 N A:GLN137 3.7 9.8 0.6 N A:GLN137 3.7 10.5 0.4 O A:HOH540 3.8 19.9 1.0 H A:GLU205 3.8 10.3 1.0 N A:PRO138 3.9 9.7 1.0 HB2 A:CYS206 3.9 15.3 0.4 CA A:PRO138 4.1 10.1 1.0 CA A:GLN137 4.1 8.7 0.6 CA A:GLN137 4.1 9.9 0.4 HB3 A:LEU204 4.1 12.2 1.0 O A:VAL135 4.1 12.9 1.0 N A:GLU205 4.1 8.6 1.0 C A:GLN136 4.2 10.7 1.0 H A:CYS206 4.2 12.4 0.4 CA A:GLU205 4.3 9.1 1.0 HA A:GLN136 4.3 13.5 1.0 HB2 A:CYS206 4.3 8.8 0.6 H A:CYS206 4.3 8.8 0.6 HA A:GLN137 4.4 10.4 0.6 HA A:GLN137 4.4 11.9 0.4 C3 A:BE7305 4.4 10.9 0.5 HB2 A:GLU205 4.4 11.8 1.0 C7 A:BE7305 4.5 10.9 0.5 C A:VAL135 4.5 10.7 1.0 HA A:VAL135 4.6 12.9 1.0 CA A:GLN136 4.6 11.3 1.0 HD3 A:PRO138 4.7 12.9 1.0 O A:GLN136 4.7 11.8 1.0 HB3 A:PRO138 4.8 13.9 1.0 N A:GLN136 4.8 10.7 1.0 C A:LEU204 4.9 8.4 1.0 CB A:GLU205 4.9 9.9 1.0 CD A:PRO138 4.9 10.8 1.0 C2 A:BE7305 4.9 11.7 0.5 O A:HOH574 5.0 38.6 1.0 C A:CYS206 5.0 7.3 0.6 C A:CYS206 5.0 9.8 0.4

S.Gloeckner, A.Heine, G.Klebe. Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide To Be Published.