Zinc in PDB 4r5a: A Carbonic Anhydrase IX Mimic in Complex with A Carbohydrate-Based Sulfamate

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

The structure of A Carbonic Anhydrase IX Mimic in Complex with A Carbohydrate-Based Sulfamate, PDB code: 4r5a 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)	19.96 / 1.64
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.038, 41.429, 72.259, 90.00, 103.79, 90.00
R / Rfree (%)	15.6 / 18.5

The binding sites of Zinc atom in the A Carbonic Anhydrase IX Mimic in Complex with A Carbohydrate-Based Sulfamate (pdb code 4r5a). 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 Carbohydrate-Based Sulfamate, PDB code: 4r5a:

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


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 Carbohydrate-Based Sulfamate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:10.8 occ:1.00 NE2 A:HIS94 2.0 8.6 1.0 ND1 A:HIS119 2.0 7.1 1.0 NE2 A:HIS96 2.0 8.2 1.0 NAA A:3J4303 2.2 9.9 1.0 CE1 A:HIS119 2.9 7.8 1.0 CD2 A:HIS94 3.0 10.8 1.0 CD2 A:HIS96 3.0 10.4 1.0 CE1 A:HIS94 3.0 11.5 1.0 CE1 A:HIS96 3.1 10.2 1.0 SAW A:3J4303 3.1 10.0 1.0 CG A:HIS119 3.1 7.4 1.0 OAB A:3J4303 3.2 11.2 1.0 CB A:HIS119 3.6 8.7 1.0 OAO A:3J4303 3.8 13.2 1.0 OE1 A:GLU106 3.9 10.1 1.0 OG1 A:THR199 3.9 8.9 1.0 NE2 A:HIS119 4.1 9.5 1.0 ND1 A:HIS94 4.1 10.8 1.0 CG A:HIS94 4.1 8.4 1.0 CG A:HIS96 4.2 9.5 1.0 ND1 A:HIS96 4.2 9.3 1.0 OAC A:3J4303 4.2 9.8 1.0 CAM A:3J4303 4.2 14.7 1.0 CD2 A:HIS119 4.2 11.2 1.0 CAP A:3J4303 4.5 14.0 1.0 CD A:GLU106 4.8 11.3 1.0 NAV A:3J4303 4.9 15.9 1.0

J.Moeker, B.P.Mahon, L.F.Bornaghi, D.Vullo, C.T.Supuran, R.Mckenna, S.A.Poulsen. Structural Insights Into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates. J.Med.Chem. V. 57 8635 2014.
ISSN: ISSN 0022-2623
PubMed: 25254302
DOI: 10.1021/JM5012935