Zinc in PDB 7rny: Carbonic Anhydrase II in Complex with 3-Ureido Benzenesulfonamide Derivative

All present enzymatic activity of Carbonic Anhydrase II in Complex with 3-Ureido Benzenesulfonamide Derivative:
4.2.1.1;

The structure of Carbonic Anhydrase II in Complex with 3-Ureido Benzenesulfonamide Derivative, PDB code: 7rny was solved by J.Combs, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.53 / 1.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.427, 41.271, 72.016, 90, 104.22, 90
R / Rfree (%)	15.4 / 17.4

The binding sites of Zinc atom in the Carbonic Anhydrase II in Complex with 3-Ureido Benzenesulfonamide Derivative (pdb code 7rny). 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 Carbonic Anhydrase II in Complex with 3-Ureido Benzenesulfonamide Derivative, PDB code: 7rny:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase II in Complex with 3-Ureido Benzenesulfonamide Derivative


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase II in Complex with 3-Ureido Benzenesulfonamide Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:5.2 occ:1.00 H162 A:65M302 1.6 5.7 1.0 N16 A:65M302 1.9 4.7 1.0 NE2 A:HIS94 2.1 5.3 1.0 ND1 A:HIS119 2.1 5.3 1.0 NE2 A:HIS96 2.1 5.5 1.0 H161 A:65M302 2.2 5.7 1.0 CE1 A:HIS119 2.9 3.1 1.0 O15 A:65M302 3.0 5.1 1.0 S13 A:65M302 3.0 4.8 1.0 CD2 A:HIS94 3.0 5.7 1.0 HE1 A:HIS119 3.0 3.7 1.0 CD2 A:HIS96 3.0 4.6 1.0 CE1 A:HIS94 3.1 4.8 1.0 CE1 A:HIS96 3.1 4.2 1.0 CG A:HIS119 3.2 2.5 1.0 HD2 A:HIS96 3.2 5.5 1.0 HD2 A:HIS94 3.2 6.8 1.0 HE1 A:HIS94 3.2 5.7 1.0 HB2 A:HIS119 3.3 5.0 1.0 HE1 A:HIS96 3.3 5.0 1.0 HG1 A:THR199 3.5 5.2 1.0 CB A:HIS119 3.6 4.2 1.0 HB3 A:HIS119 3.7 5.0 1.0 OG1 A:THR199 3.9 4.3 1.0 OE1 A:GLU106 4.0 4.9 1.0 O14 A:65M302 4.1 5.3 1.0 NE2 A:HIS119 4.1 4.4 1.0 C06 A:65M302 4.1 5.8 1.0 ND1 A:HIS94 4.1 4.0 1.0 CG A:HIS94 4.2 4.7 1.0 HH2 A:TRP209 4.2 5.8 1.0 CG A:HIS96 4.2 4.0 1.0 ND1 A:HIS96 4.2 4.8 1.0 CD2 A:HIS119 4.2 3.8 1.0 H051 A:65M302 4.4 10.0 1.0 C1 A:GOL303 4.4 11.2 1.0 C05 A:65M302 4.6 8.3 1.0 HG23 A:THR200 4.7 10.8 1.0 HE2 A:HIS119 4.9 5.3 1.0 HD1 A:HIS94 4.9 4.8 1.0 HG11 A:VAL143 4.9 7.7 1.0 CD A:GLU106 4.9 4.9 1.0

G.Vannozzi, D.Vullo, A.Angeli, M.Ferraroni, J.Combs, C.Lomelino, J.Andring, R.Mckenna, G.Bartolucci, M.Pallecchi, L.Lucarini, S.Sgambellone, E.Masini, F.Carta, C.T.Supuran. One-Pot Procedure For the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides As Effective Inhibitors of Carbonic Anhydrase Enzymes. J.Med.Chem. V. 65 824 2022.
ISSN: ISSN 0022-2623
PubMed: 34958217
DOI: 10.1021/ACS.JMEDCHEM.1C01906