Zinc in PDB 6hwz: 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: 6hwz 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)	28.59 / 1.64
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.380, 71.527, 120.695, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 26.9

The binding sites of Zinc atom in the Selenols: A New Class of Carbonic Anhydrase Inhibitors (pdb code 6hwz). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Selenols: A New Class of Carbonic Anhydrase Inhibitors, PDB code: 6hwz:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 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:28.4 occ:1.00 ND1 A:HIS120 2.0 21.9 1.0 NE2 A:HIS97 2.0 33.3 1.0 NE2 A:HIS95 2.1 24.9 1.0 SE A:GXE302 2.5 37.7 1.0 CE1 A:HIS120 2.7 22.7 1.0 CD2 A:HIS97 3.0 30.3 1.0 CD2 A:HIS95 3.0 23.6 1.0 CE1 A:HIS97 3.0 30.1 1.0 CE1 A:HIS95 3.1 28.8 1.0 CG A:HIS120 3.2 21.9 1.0 C A:GXE302 3.2 40.5 1.0 CB A:HIS120 3.7 23.8 1.0 C1 A:GXE302 3.8 34.5 1.0 NE2 A:HIS120 4.0 23.1 1.0 OG1 A:THR200 4.0 29.0 1.0 C5 A:GXE302 4.0 35.3 1.0 CG A:HIS97 4.1 31.9 1.0 ND1 A:HIS97 4.1 31.0 1.0 CD2 A:HIS120 4.2 25.7 1.0 CG A:HIS95 4.2 28.5 1.0 OE2 A:GLU107 4.2 31.6 1.0 ND1 A:HIS95 4.2 28.6 1.0 O A:HOH432 4.5 32.9 1.0 O A:HOH420 4.7 28.6 1.0 CH2 A:TRP210 4.9 29.2 1.0 C2 A:GXE302 4.9 38.5 1.0

Zinc binding site 2 out of 2 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 2 of Selenols: A New Class of Carbonic Anhydrase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:27.2 occ:1.00 ND1 B:HIS120 2.0 23.1 1.0 NE2 B:HIS97 2.0 29.1 1.0 NE2 B:HIS95 2.1 26.0 1.0 SE B:GXE302 2.4 33.8 1.0 CE1 B:HIS120 2.9 23.1 1.0 CD2 B:HIS97 3.0 23.6 1.0 CD2 B:HIS95 3.1 26.1 1.0 CE1 B:HIS97 3.1 25.3 1.0 CE1 B:HIS95 3.1 29.3 1.0 CG B:HIS120 3.2 24.0 1.0 C B:GXE302 3.2 34.1 1.0 CB B:HIS120 3.6 22.7 1.0 C5 B:GXE302 3.8 34.0 1.0 C1 B:GXE302 3.9 33.6 1.0 OG1 B:THR200 4.0 29.7 1.0 NE2 B:HIS120 4.1 22.6 1.0 CG B:HIS97 4.1 26.8 1.0 OE2 B:GLU107 4.1 27.3 1.0 ND1 B:HIS97 4.2 27.1 1.0 ND1 B:HIS95 4.2 25.9 1.0 CG B:HIS95 4.2 27.7 1.0 CD2 B:HIS120 4.2 24.6 1.0 O B:HOH413 4.6 28.6 1.0 O B:HOH420 4.6 31.7 1.0 CH2 B:TRP210 4.9 27.7 1.0 C4 B:GXE302 5.0 36.1 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