Zinc in PDB 4riu: A Carbonic Anhydrase IX Mimic in Complex with A Saccharin-Based Inhibitor

All present enzymatic activity of A Carbonic Anhydrase IX Mimic in Complex with A Saccharin-Based Inhibitor:
4.2.1.1;

The structure of A Carbonic Anhydrase IX Mimic in Complex with A Saccharin-Based Inhibitor, PDB code: 4riu was solved by B.P.Mahon, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.86 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.996, 41.215, 71.834, 90.00, 103.83, 90.00
R / Rfree (%)	15.1 / 17.6

The binding sites of Zinc atom in the A Carbonic Anhydrase IX Mimic in Complex with A Saccharin-Based Inhibitor (pdb code 4riu). 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 A Carbonic Anhydrase IX Mimic in Complex with A Saccharin-Based Inhibitor, PDB code: 4riu:

Zinc binding site 1 out of 1 in the A Carbonic Anhydrase IX Mimic in Complex with A Saccharin-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of A Carbonic Anhydrase IX Mimic in Complex with A Saccharin-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:15.2 occ:1.00 NAZ A:3QR305 1.9 18.1 1.0 NE2 A:HIS94 2.0 12.0 1.0 NE2 A:HIS96 2.0 11.6 1.0 ND1 A:HIS119 2.1 12.3 1.0 OBD A:3QR305 2.7 37.0 1.0 CAY A:3QR305 2.7 34.5 1.0 CE1 A:HIS119 2.9 13.8 1.0 CD2 A:HIS94 2.9 14.5 1.0 CD2 A:HIS96 3.0 17.8 1.0 CE1 A:HIS94 3.0 14.9 1.0 CE1 A:HIS96 3.1 12.9 1.0 SBA A:3QR305 3.1 20.4 1.0 CG A:HIS119 3.2 12.4 1.0 OBC A:3QR305 3.2 19.7 1.0 CB A:HIS119 3.6 12.1 1.0 OG1 A:THR199 3.7 14.2 1.0 CAV A:3QR305 4.0 25.7 1.0 OE1 A:GLU106 4.0 14.2 1.0 NE2 A:HIS119 4.1 12.7 1.0 ND1 A:HIS94 4.1 13.7 1.0 CG A:HIS94 4.1 13.6 1.0 OBB A:3QR305 4.1 17.1 1.0 CAW A:3QR305 4.1 21.5 1.0 CG A:HIS96 4.1 13.1 1.0 ND1 A:HIS96 4.1 12.5 1.0 CD2 A:HIS119 4.2 13.5 1.0 O A:HOH453 4.8 23.8 1.0 CD A:GLU106 4.9 14.9 1.0

B.P.Mahon, A.M.Hendon, J.M.Driscoll, G.M.Rankin, S.A.Poulsen, C.T.Supuran, R.Mckenna. Saccharin: A Lead Compound For Structure-Based Drug Design of Carbonic Anhydrase IX Inhibitors. Bioorg.Med.Chem. 2014.
ISSN: ESSN 1464-3391
PubMed: 25614109
DOI: 10.1016/J.BMC.2014.12.030