Zinc in PDB 3mzc: Human Carbonic Ahydrase II in Complex with A Benzenesulfonamide Inhibitor

All present enzymatic activity of Human Carbonic Ahydrase II in Complex with A Benzenesulfonamide Inhibitor:
4.2.1.1;

The structure of Human Carbonic Ahydrase II in Complex with A Benzenesulfonamide Inhibitor, PDB code: 3mzc was solved by B.S.Avvaru, J.Wagner, A.H.Robbins, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.87 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.452, 41.448, 72.032, 90.00, 104.11, 90.00
R / Rfree (%)	15.6 / 18.7

The binding sites of Zinc atom in the Human Carbonic Ahydrase II in Complex with A Benzenesulfonamide Inhibitor (pdb code 3mzc). 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 Human Carbonic Ahydrase II in Complex with A Benzenesulfonamide Inhibitor, PDB code: 3mzc:

Zinc binding site 1 out of 1 in the Human Carbonic Ahydrase II in Complex with A Benzenesulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Ahydrase II in Complex with A Benzenesulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn262 b:10.1 occ:1.00 N1 A:S6I263 1.9 10.5 1.0 NE2 A:HIS94 2.0 9.0 1.0 NE2 A:HIS96 2.0 7.3 1.0 ND1 A:HIS119 2.0 9.1 1.0 HN1A A:S6I263 2.6 12.6 1.0 CE1 A:HIS119 2.9 9.8 1.0 CD2 A:HIS94 3.0 8.8 1.0 HE1 A:HIS119 3.0 11.7 1.0 CD2 A:HIS96 3.0 9.8 1.0 CE1 A:HIS96 3.0 9.2 1.0 CE1 A:HIS94 3.0 9.2 1.0 S1 A:S6I263 3.1 9.9 1.0 O1 A:S6I263 3.1 9.7 1.0 HD2 A:HIS94 3.1 10.5 1.0 CG A:HIS119 3.2 8.1 1.0 HD2 A:HIS96 3.2 11.7 1.0 HE1 A:HIS96 3.2 11.1 1.0 HB2 A:HIS119 3.2 9.2 1.0 HE1 A:HIS94 3.3 11.1 1.0 HG1 A:THR199 3.6 10.2 1.0 CB A:HIS119 3.6 7.7 1.0 HB3 A:HIS119 3.7 9.2 1.0 H32 A:GOL401 3.8 12.9 1.0 OE1 A:GLU106 3.9 9.9 1.0 OG1 A:THR199 4.0 8.5 1.0 NE2 A:HIS119 4.1 8.3 1.0 H31 A:GOL401 4.1 12.9 1.0 ND1 A:HIS94 4.1 8.5 1.0 ND1 A:HIS96 4.1 9.4 1.0 CG A:HIS94 4.1 9.0 1.0 O2 A:S6I263 4.1 9.8 1.0 CG A:HIS96 4.2 8.7 1.0 C1 A:S6I263 4.2 9.8 1.0 HH2 A:TRP209 4.2 11.5 1.0 CD2 A:HIS119 4.2 8.3 1.0 C3 A:GOL401 4.4 10.7 1.0 H2 A:GOL401 4.5 12.6 1.0 H6 A:S6I263 4.6 11.8 1.0 C6 A:S6I263 4.8 9.8 1.0 HE2 A:HIS119 4.8 10.0 1.0 CD A:GLU106 4.9 11.3 1.0 HD1 A:HIS96 4.9 11.3 1.0 HD1 A:HIS94 4.9 10.2 1.0 HG11 A:VAL143 4.9 13.0 1.0 H2 A:S6I263 4.9 13.1 1.0 C2 A:S6I263 5.0 10.9 1.0 HG23 A:THR200 5.0 13.1 1.0

F.Pacchiano, M.Aggarwal, B.S.Avvaru, A.H.Robbins, A.Scozzafava, R.Mckenna, C.T.Supuran. Selective Hydrophobic Pocket Binding Observed Within the Carbonic Anhydrase II Active Site Accommodate Different 4-Substituted-Ureido-Benzenesulfonamides and Correlate to Inhibitor Potency. Chem.Commun.(Camb.) V. 46 8371 2010.
ISSN: ISSN 1359-7345
PubMed: 20922253
DOI: 10.1039/C0CC02707C