Zinc in PDB 4r59: 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: 4r59 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)	19.88 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.953, 41.224, 71.951, 90.00, 103.84, 90.00
R / Rfree (%)	15.7 / 20.5

The binding sites of Zinc atom in the A Carbonic Anhydrase IX Mimic in Complex with A Carbohydrate-Based Sulfamate (pdb code 4r59). 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: 4r59:

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:Zn300 b:12.7 occ:1.00 NE2 A:HIS94 2.0 12.2 1.0 ND1 A:HIS119 2.0 11.8 1.0 NE2 A:HIS96 2.1 11.8 1.0 NAA A:3J3302 2.2 14.1 0.6 NAA A:3J3302 2.2 12.1 0.4 CE1 A:HIS119 2.9 10.6 1.0 OAB A:3J3302 2.9 17.4 0.4 OAC A:3J3302 2.9 15.5 0.6 CD2 A:HIS94 2.9 11.9 1.0 CD2 A:HIS96 3.0 11.7 1.0 CE1 A:HIS94 3.0 12.1 1.0 CE1 A:HIS96 3.1 12.0 1.0 SAX A:3J3302 3.1 21.5 0.4 SAX A:3J3302 3.1 14.8 0.6 CG A:HIS119 3.1 10.5 1.0 CB A:HIS119 3.6 10.1 1.0 O A:HOH583 3.7 26.3 1.0 OAB A:3J3302 3.8 20.7 0.6 OG1 A:THR198 3.9 10.0 1.0 OE1 A:GLU106 4.0 10.6 1.0 OAC A:3J3302 4.0 19.4 0.4 NE2 A:HIS119 4.1 10.1 1.0 CG A:HIS94 4.1 7.9 1.0 ND1 A:HIS94 4.1 12.1 1.0 CG A:HIS96 4.2 10.5 1.0 ND1 A:HIS96 4.2 12.1 1.0 OAP A:3J3302 4.2 27.4 0.6 CD2 A:HIS119 4.2 10.9 1.0 OAP A:3J3302 4.3 32.5 0.4 O A:HOH590 4.8 33.6 1.0 CAQ A:3J3302 4.8 30.2 0.4 CD A:GLU106 4.9 11.0 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