Mercury in PDB 8emu: Human Carbonic Anhydrase II Heterobifunctional Degraders

All present enzymatic activity of Human Carbonic Anhydrase II Heterobifunctional Degraders:
4.2.1.1;

The structure of Human Carbonic Anhydrase II Heterobifunctional Degraders, PDB code: 8emu was solved by A.J.Kohlbrand, C.B.O'herin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.94 / 1.13
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.174, 41.37, 71.834, 90, 103.9, 90
R / Rfree (%)	21.5 / 23.3

The structure of Human Carbonic Anhydrase II Heterobifunctional Degraders also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Mercury atom in the Human Carbonic Anhydrase II Heterobifunctional Degraders (pdb code 8emu). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total only one binding site of Mercury was determined in the Human Carbonic Anhydrase II Heterobifunctional Degraders, PDB code: 8emu:

Mercury binding site 1 out of 1 in the Human Carbonic Anhydrase II Heterobifunctional Degraders


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 Heterobifunctional Degraders within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg303 b:12.3 occ:1.00 HG A:MBO303 0.0 12.3 1.0 SG A:CYS206 2.3 12.4 1.0 CE1 A:MBO303 2.6 17.5 1.0 O A:HOH513 2.9 15.5 1.0 O A:GLN137 2.9 8.0 1.0 O A:GLU205 3.1 6.9 1.0 CB A:CYS206 3.3 8.4 1.0 HE6 A:MBO303 3.3 22.4 1.0 C A:GLN137 3.3 7.7 1.0 CE6 A:MBO303 3.4 18.7 1.0 C A:GLU205 3.4 7.3 1.0 HE2 A:MBO303 3.5 21.5 1.0 CE2 A:MBO303 3.5 17.9 1.0 CA A:CYS206 3.5 6.0 1.0 N A:GLN137 3.7 9.7 1.0 N A:CYS206 3.7 5.8 1.0 O A:HOH552 3.7 16.2 1.0 N A:PRO138 3.9 9.3 1.0 CA A:PRO138 4.0 8.2 1.0 CA A:GLN137 4.1 8.1 1.0 O A:VAL135 4.1 11.9 1.0 C A:GLN136 4.2 10.1 1.0 N A:GLU205 4.2 5.8 1.0 CA A:GLU205 4.4 6.0 1.0 C A:VAL135 4.5 12.4 1.0 CA A:GLN136 4.7 11.5 1.0 CE5 A:MBO303 4.7 18.2 1.0 O A:GLN136 4.7 12.0 1.0 CE3 A:MBO303 4.7 18.4 1.0 O A:HOH639 4.8 31.5 1.0 N A:GLN136 4.9 11.1 1.0 C A:LEU204 4.9 6.2 1.0 CB A:LEU204 4.9 8.1 1.0 C A:PRO138 4.9 8.1 1.0 CD A:PRO138 5.0 10.4 1.0 C A:CYS206 5.0 5.8 1.0

C.B.O'herin, Y.W.Moriuchi, T.A.Bemis, A.J.Kohlbrand, M.D.Burkart, S.M.Cohen. Development of Human Carbonic Anhydrase II Heterobifunctional Degraders. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 36735827
DOI: 10.1021/ACS.JMEDCHEM.2C01843