Zinc in PDB 3p58: Human Carbonic Anhydrase in Complex with Benzyl (Methyl) Carbamodithoic Acid

All present enzymatic activity of Human Carbonic Anhydrase in Complex with Benzyl (Methyl) Carbamodithoic Acid:
4.2.1.1;

The structure of Human Carbonic Anhydrase in Complex with Benzyl (Methyl) Carbamodithoic Acid, PDB code: 3p58 was solved by M.Aggarwal, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.76 / 1.49
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.230, 41.125, 71.897, 90.00, 104.39, 90.00
R / Rfree (%)	15 / 17.1

The binding sites of Zinc atom in the Human Carbonic Anhydrase in Complex with Benzyl (Methyl) Carbamodithoic Acid (pdb code 3p58). 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 Anhydrase in Complex with Benzyl (Methyl) Carbamodithoic Acid, PDB code: 3p58:

Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase in Complex with Benzyl (Methyl) Carbamodithoic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Carbonic Anhydrase in Complex with Benzyl (Methyl) Carbamodithoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn262 b:14.4 occ:1.00 NE2 A:HIS94 2.0 11.1 1.0 NE2 A:HIS96 2.0 12.5 1.0 ND1 A:HIS119 2.1 12.6 1.0 SAC A:P58263 2.3 17.4 0.8 CE1 A:HIS119 2.9 11.1 1.0 CD2 A:HIS94 3.0 14.2 1.0 CE1 A:HIS94 3.0 11.2 1.0 CD2 A:HIS96 3.0 12.5 1.0 CE1 A:HIS96 3.1 12.4 1.0 CG A:HIS119 3.2 12.3 1.0 CAJ A:P58263 3.3 18.1 0.8 SAB A:P58263 3.6 18.6 0.8 CB A:HIS119 3.6 11.8 1.0 OG1 A:THR199 3.8 13.7 1.0 CAH A:P58263 3.9 24.1 0.8 OE1 A:GLU106 4.0 7.7 0.5 NE2 A:HIS119 4.1 11.6 1.0 ND1 A:HIS94 4.1 11.3 1.0 CG A:HIS94 4.1 12.8 1.0 ND1 A:HIS96 4.2 12.8 1.0 CG A:HIS96 4.2 13.5 1.0 CD2 A:HIS119 4.2 12.2 1.0 NAL A:P58263 4.3 18.9 0.8 CAF A:P58263 4.5 26.5 0.8 CAI A:P58263 4.7 16.0 0.8 CAK A:P58263 4.7 20.3 0.8 CD A:GLU106 5.0 10.2 0.5

F.Carta, M.Aggarwal, A.Maresca, A.Scozzafava, R.Mckenna, C.T.Supuran. Dithiocarbamates: A New Class of Carbonic Anhydrase Inhibitors. Crystallographic and Kinetic Investigations. Chem.Commun.(Camb.) V. 48 1868 2012.
ISSN: ISSN 1359-7345
PubMed: 22218610
DOI: 10.1039/C2CC16395K