Zinc in PDB 4zwx: Engineered Carbonic Anhydrase IX Mimic in Complex with Glucosyl Sulfamate Inhibitor

All present enzymatic activity of Engineered Carbonic Anhydrase IX Mimic in Complex with Glucosyl Sulfamate Inhibitor:
4.2.1.1;

The structure of Engineered Carbonic Anhydrase IX Mimic in Complex with Glucosyl Sulfamate Inhibitor, PDB code: 4zwx was solved by B.P.Mahon, C.L.Lomelino, A.L.Salguero, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.79 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.838, 41.282, 71.505, 90.00, 103.53, 90.00
R / Rfree (%)	17.4 / 21.2

The binding sites of Zinc atom in the Engineered Carbonic Anhydrase IX Mimic in Complex with Glucosyl Sulfamate Inhibitor (pdb code 4zwx). 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 Engineered Carbonic Anhydrase IX Mimic in Complex with Glucosyl Sulfamate Inhibitor, PDB code: 4zwx:

Zinc binding site 1 out of 1 in the Engineered Carbonic Anhydrase IX Mimic in Complex with Glucosyl Sulfamate Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Engineered Carbonic Anhydrase IX Mimic in Complex with Glucosyl Sulfamate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:13.1 occ:1.00 NAE A:5KZ304 1.9 11.0 1.0 ND1 A:HIS119 2.0 9.6 1.0 NE2 A:HIS94 2.0 7.7 1.0 NE2 A:HIS96 2.0 12.6 1.0 CE1 A:HIS119 2.9 11.1 1.0 CD2 A:HIS96 2.9 12.7 1.0 CD2 A:HIS94 3.0 11.9 1.0 SAB A:5KZ304 3.0 14.3 1.0 CE1 A:HIS94 3.0 11.8 1.0 OAC A:5KZ304 3.0 13.0 1.0 CG A:HIS119 3.1 11.7 1.0 CE1 A:HIS96 3.1 11.0 1.0 CB A:HIS119 3.5 8.7 1.0 O A:HOH556 3.8 16.7 1.0 OG1 A:THR199 3.8 11.1 1.0 OE1 A:GLU106 3.9 10.2 1.0 OAA A:5KZ304 4.0 13.9 1.0 NE2 A:HIS119 4.0 10.0 1.0 CG A:HIS96 4.1 11.8 1.0 ND1 A:HIS94 4.1 13.1 1.0 CG A:HIS94 4.1 10.6 1.0 CD2 A:HIS119 4.2 11.3 1.0 ND1 A:HIS96 4.2 11.3 1.0 OAD A:5KZ304 4.3 14.1 1.0 O A:HOH480 4.7 22.5 1.0 CD A:GLU106 4.8 12.5 1.0 CA A:HIS119 5.0 10.0 1.0

B.P.Mahon, C.L.Lomelino, J.Ladwig, G.M.Rankin, J.M.Driscoll, A.L.Salguero, M.A.Pinard, D.Vullo, C.T.Supuran, S.A.Poulsen, R.Mckenna. Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates. J.Med.Chem. V. 58 6630 2015.
ISSN: ISSN 0022-2623
PubMed: 26203869
DOI: 10.1021/ACS.JMEDCHEM.5B00845