Zinc in PDB 6wka: Human Carbonic Anhydrase II Bound to An Inhibitor Modified with Azidothymidine

All present enzymatic activity of Human Carbonic Anhydrase II Bound to An Inhibitor Modified with Azidothymidine:
4.2.1.1;

The structure of Human Carbonic Anhydrase II Bound to An Inhibitor Modified with Azidothymidine, PDB code: 6wka was solved by T.S.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.88 / 1.34
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.198, 41.521, 72.018, 90, 104.36, 90
R / Rfree (%)	12.7 / 16.6

The binding sites of Zinc atom in the Human Carbonic Anhydrase II Bound to An Inhibitor Modified with Azidothymidine (pdb code 6wka). 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 Human Carbonic Anhydrase II Bound to An Inhibitor Modified with Azidothymidine, PDB code: 6wka:

Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II Bound to An Inhibitor Modified with Azidothymidine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase II Bound to An Inhibitor Modified with Azidothymidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:4.7 occ:1.00 N22 A:U4V302 1.9 5.0 0.8 NE2 A:HIS94 2.0 4.6 1.0 NE2 A:HIS96 2.0 4.7 1.0 ND1 A:HIS119 2.0 4.1 1.0 CE1 A:HIS119 2.9 4.0 1.0 CD2 A:HIS94 3.0 4.8 1.0 S20 A:U4V302 3.0 11.2 0.8 CD2 A:HIS96 3.0 4.5 1.0 CE1 A:HIS94 3.0 4.9 1.0 CE1 A:HIS96 3.0 5.1 1.0 O21 A:U4V302 3.1 10.5 0.8 CG A:HIS119 3.1 4.1 1.0 CB A:HIS119 3.6 4.3 1.0 O A:HOH552 3.7 23.1 1.0 OG1 A:THR199 3.9 4.5 1.0 OE1 A:GLU106 4.0 4.9 1.0 O23 A:U4V302 4.1 8.6 0.8 NE2 A:HIS119 4.1 4.2 1.0 ND1 A:HIS94 4.1 4.5 1.0 CG A:HIS94 4.1 4.3 1.0 ND1 A:HIS96 4.2 5.5 1.0 CG A:HIS96 4.2 4.8 1.0 CD2 A:HIS119 4.2 4.2 1.0 C19 A:U4V302 4.2 12.4 0.8 C18 A:U4V302 4.7 13.2 0.8 O A:HOH671 4.8 28.7 1.0 CD A:GLU106 4.9 4.6 1.0 CA A:HIS119 5.0 4.2 1.0

E.Berrino, A.Angeli, D.D.Zhdanov, A.P.Kiryukhina, A.Milaneschi, A.De Luca, M.Bozdag, S.Carradori, S.Selleri, G.Bartolucci, T.S.Peat, M.Ferraroni, C.T.Supuran, F.Carta. Azidothymidine "Clicked" Into 1,2,3-Triazoles: First Report on Carbonic Anhydrase-Telomerase Dual-Hybrid Inhibitors. J.Med.Chem. V. 63 7392 2020.
ISSN: ISSN 0022-2623
PubMed: 32463228
DOI: 10.1021/ACS.JMEDCHEM.0C00636