Mercury in PDB 6s9z: Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment

All present enzymatic activity of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment:
4.2.1.1;

The structure of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment, PDB code: 6s9z 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)	35.03 / 0.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.354, 41.280, 72.421, 90.00, 104.65, 90.00
R / Rfree (%)	11.9 / 13.7

The structure of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment also contains other interesting chemical elements:

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

The binding sites of Mercury atom in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment (pdb code 6s9z). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment, PDB code: 6s9z:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg301 b:6.8 occ:0.15 HG A:BE7306 1.0 6.7 0.6 SG A:CYS206 1.6 6.0 0.6 HB3 A:CYS206 1.8 8.6 0.3 HB3 A:CYS206 2.0 8.2 0.1 SG A:CYS206 2.5 6.7 0.1 O A:HOH516 2.6 18.4 1.0 CB A:CYS206 2.6 6.8 0.1 CB A:CYS206 2.8 7.1 0.3 CB A:CYS206 3.0 5.5 0.6 C5 A:BE7306 3.1 7.7 0.6 H A:GLN137 3.1 9.3 0.6 O A:GLN137 3.1 6.2 0.6 H A:GLN137 3.2 10.3 0.4 O A:VAL135 3.2 10.6 1.0 HB3 A:CYS206 3.2 6.6 0.6 HB3 A:LEU204 3.2 11.2 1.0 HB2 A:CYS206 3.3 8.6 0.3 HA A:CYS206 3.3 5.1 0.6 HB2 A:CYS206 3.4 8.2 0.1 O A:GLN137 3.4 7.7 0.4 HA A:CYS206 3.4 6.9 0.3 CA A:CYS206 3.5 5.7 0.3 CA A:CYS206 3.5 4.3 0.6 CA A:CYS206 3.5 6.0 0.1 C A:VAL135 3.5 8.5 1.0 N A:GLN137 3.5 7.7 0.6 N A:GLN137 3.6 8.6 0.4 HA A:VAL135 3.6 9.6 1.0 HA A:CYS206 3.6 7.3 0.1 N A:CYS206 3.6 6.1 0.1 N A:CYS206 3.7 5.8 0.3 N A:CYS206 3.7 4.8 0.6 HB2 A:CYS206 3.7 6.6 0.6 C A:GLU205 3.7 5.9 1.0 HA A:GLN136 3.8 11.7 1.0 C A:GLN137 3.8 6.3 0.6 O A:GLU205 3.8 7.0 1.0 SG A:CYS206 3.8 7.9 0.3 HG A:CYS206 3.8 9.4 0.3 O A:HOH554 3.8 14.4 1.0 H A:GLU205 3.8 7.4 1.0 C6 A:BE7306 3.8 9.4 0.6 C A:GLN137 3.9 7.8 0.4 C A:GLN136 4.0 8.9 1.0 H A:CYS206 4.0 7.4 0.1 N A:GLU205 4.0 6.2 1.0 C4 A:BE7306 4.1 9.2 0.6 N A:GLN136 4.1 9.2 1.0 CA A:VAL135 4.1 8.0 1.0 H A:CYS206 4.1 7.0 0.3 CB A:LEU204 4.1 9.3 1.0 CA A:GLN136 4.1 9.8 1.0 H A:CYS206 4.2 5.8 0.6 CA A:GLN137 4.3 7.0 0.6 HA A:PRO138 4.3 9.4 1.0 CA A:GLN137 4.3 8.2 0.4 HB2 A:LEU204 4.3 11.2 1.0 HB A:VAL135 4.4 9.5 1.0 C A:LEU204 4.4 6.3 1.0 HD13 A:LEU204 4.5 15.2 1.0 CA A:GLU205 4.5 6.1 1.0 O A:ALA134 4.6 7.8 1.0 N A:PRO138 4.7 7.3 1.0 H A:GLN136 4.7 11.0 1.0 HA A:GLN137 4.7 8.4 0.6 HD22 A:LEU204 4.7 17.0 1.0 HA A:GLN137 4.7 9.9 0.4 O A:GLN136 4.8 10.7 1.0 CA A:LEU204 4.8 7.3 1.0 CB A:VAL135 4.8 8.0 1.0 C A:CYS206 4.9 5.7 0.1 C A:CYS206 4.9 5.5 0.3 CA A:PRO138 4.9 7.8 1.0 HA A:LEU204 5.0 8.7 1.0 C A:CYS206 5.0 4.8 0.6 HB2 A:GLU205 5.0 8.2 1.0 O A:LEU204 5.0 6.2 1.0

Mercury binding site 2 out of 2 in the Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Expression Tag Modified N-Terminus of Human Carbonic Anhydrase II Covalently Linked to Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg306 b:6.7 occ:0.59 HG A:BE7306 0.0 6.7 0.6 HG A:HG301 1.0 6.8 0.1 HB3 A:CYS206 2.2 8.2 0.1 C5 A:BE7306 2.2 7.7 0.6 HB3 A:CYS206 2.3 8.6 0.3 SG A:CYS206 2.4 6.0 0.6 O A:GLN137 2.9 6.2 0.6 CB A:CYS206 2.9 6.8 0.1 O A:HOH516 3.0 18.4 1.0 HA A:CYS206 3.0 5.1 0.6 C4 A:BE7306 3.1 9.2 0.6 HA A:CYS206 3.1 6.9 0.3 C6 A:BE7306 3.1 9.4 0.6 O A:GLN137 3.1 7.7 0.4 CB A:CYS206 3.1 7.1 0.3 O A:GLU205 3.2 7.0 1.0 HA A:CYS206 3.3 7.3 0.1 SG A:CYS206 3.3 6.7 0.1 CB A:CYS206 3.3 5.5 0.6 C A:GLN137 3.3 6.3 0.6 H A:GLN137 3.4 9.3 0.6 C A:GLU205 3.4 5.9 1.0 H A:GLN137 3.4 10.3 0.4 C A:GLN137 3.4 7.8 0.4 CA A:CYS206 3.4 6.0 0.1 CA A:CYS206 3.5 5.7 0.3 CA A:CYS206 3.5 4.3 0.6 HA A:PRO138 3.5 9.4 1.0 HB3 A:CYS206 3.5 6.6 0.6 N A:CYS206 3.6 6.1 0.1 N A:GLN137 3.6 7.7 0.6 N A:GLN137 3.6 8.6 0.4 N A:CYS206 3.6 5.8 0.3 N A:CYS206 3.6 4.8 0.6 HB2 A:CYS206 3.6 8.6 0.3 HB2 A:CYS206 3.7 8.2 0.1 O A:HOH554 3.7 14.4 1.0 H A:GLU205 3.8 7.4 1.0 HB3 A:LEU204 3.9 11.2 1.0 N A:PRO138 4.0 7.3 1.0 CA A:GLN137 4.0 7.0 0.6 O A:VAL135 4.0 10.6 1.0 N A:GLU205 4.1 6.2 1.0 CA A:GLN137 4.1 8.2 0.4 C A:GLN136 4.1 8.9 1.0 H A:CYS206 4.1 7.4 0.1 HA A:GLN136 4.2 11.7 1.0 CA A:PRO138 4.2 7.8 1.0 HB2 A:CYS206 4.2 6.6 0.6 H A:CYS206 4.2 7.0 0.3 H A:CYS206 4.3 5.8 0.6 CA A:GLU205 4.3 6.1 1.0 C A:VAL135 4.3 8.5 1.0 HA A:GLN137 4.3 8.4 0.6 HA A:GLN137 4.4 9.9 0.4 C3 A:BE7306 4.4 9.9 0.6 HA A:VAL135 4.4 9.6 1.0 HG A:CYS206 4.4 9.4 0.3 C7 A:BE7306 4.4 10.0 0.6 SG A:CYS206 4.4 7.9 0.3 HB2 A:GLU205 4.5 8.2 1.0 CA A:GLN136 4.5 9.8 1.0 N A:GLN136 4.7 9.2 1.0 O A:GLN136 4.7 10.7 1.0 C A:LEU204 4.7 6.3 1.0 HD3 A:PRO138 4.8 11.3 1.0 CB A:LEU204 4.8 9.3 1.0 CB A:GLU205 4.9 6.9 1.0 C2 A:BE7306 4.9 10.5 0.6 C A:CYS206 4.9 5.5 0.3 C A:CYS206 4.9 5.7 0.1 C A:CYS206 4.9 4.8 0.6 CA A:VAL135 5.0 8.0 1.0 HB3 A:PRO138 5.0 12.3 1.0

S.Glockner, A.Heine, G.Klebe. A Proof-of-Concept Fragment Screening of A Hit-Validated 96-Compounds Library Against Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32235320
DOI: 10.3390/BIOM10040518