Zinc in PDB 6hx5: Selenols: A New Class of Carbonic Anhydrase Inhibitors

All present enzymatic activity of Selenols: A New Class of Carbonic Anhydrase Inhibitors:
4.2.1.1;

The structure of Selenols: A New Class of Carbonic Anhydrase Inhibitors, PDB code: 6hx5 was solved by A.Angeli, M.Ferraroni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.00 / 1.44
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.414, 41.412, 72.104, 90.00, 104.29, 90.00
R / Rfree (%)	18.8 / 21

The binding sites of Zinc atom in the Selenols: A New Class of Carbonic Anhydrase Inhibitors (pdb code 6hx5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Selenols: A New Class of Carbonic Anhydrase Inhibitors, PDB code: 6hx5:

Zinc binding site 1 out of 1 in the Selenols: A New Class of Carbonic Anhydrase Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Selenols: A New Class of Carbonic Anhydrase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:8.0 occ:1.00 NE2 A:HIS94 1.9 5.9 1.0 ND1 A:HIS119 2.0 6.4 1.0 NE2 A:HIS96 2.0 6.1 1.0 SE A:GXE302 2.5 13.0 0.5 CE1 A:HIS94 2.9 6.2 1.0 CE1 A:HIS119 2.9 6.1 1.0 CD2 A:HIS96 2.9 6.2 1.0 CD2 A:HIS94 3.0 7.2 1.0 CE1 A:HIS96 3.1 6.1 1.0 CG A:HIS119 3.1 6.3 1.0 C A:GXE302 3.4 14.8 0.5 O A:HOH502 3.5 21.6 1.0 CB A:HIS119 3.6 6.2 1.0 OG1 A:THR199 3.8 8.3 1.0 ND1 A:HIS94 4.0 7.1 1.0 OE1 A:GLU106 4.1 8.6 1.0 NE2 A:HIS119 4.1 6.5 1.0 C1 A:GXE302 4.1 14.4 0.5 CG A:HIS94 4.1 6.2 1.0 CG A:HIS96 4.1 5.8 1.0 ND1 A:HIS96 4.2 6.5 1.0 CD2 A:HIS119 4.2 6.5 1.0 O A:HOH567 4.2 22.4 1.0 C5 A:GXE302 4.3 15.0 0.5 O A:HOH520 4.9 37.3 1.0 CD A:GLU106 5.0 9.9 1.0

A.Angeli, D.Tanini, A.Nocentini, A.Capperucci, M.Ferraroni, P.Gratteri, C.T.Supuran. Selenols: A New Class of Carbonic Anhydrase Inhibitors. Chem. Commun. (Camb.) V. 55 648 2019.
ISSN: ESSN 1364-548X
PubMed: 30560259
DOI: 10.1039/C8CC08562E