Zinc in PDB 4rfd: Human Carbonic Anhydrase II in Complex with 4-(4-Sulfamoyl-Phenoxy)- Butylammonium

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with 4-(4-Sulfamoyl-Phenoxy)- Butylammonium:
4.2.1.1;

The structure of Human Carbonic Anhydrase II in Complex with 4-(4-Sulfamoyl-Phenoxy)- Butylammonium, PDB code: 4rfd was solved by M.Bozdag, M.A.Pinard, F.Carta, E.Masini, A.Scozzafava, R.Mckenna, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.454, 41.344, 72.127, 90.00, 104.29, 90.00
R / Rfree (%)	17.8 / 20.6

The binding sites of Zinc atom in the Human Carbonic Anhydrase II in Complex with 4-(4-Sulfamoyl-Phenoxy)- Butylammonium (pdb code 4rfd). 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 II in Complex with 4-(4-Sulfamoyl-Phenoxy)- Butylammonium, PDB code: 4rfd:

Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II in Complex with 4-(4-Sulfamoyl-Phenoxy)- Butylammonium


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 II in Complex with 4-(4-Sulfamoyl-Phenoxy)- Butylammonium within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:17.7 occ:0.71 NAA A:3O5302 2.0 26.2 1.0 NE2 A:HIS94 2.0 11.5 1.0 ND1 A:HIS119 2.0 13.4 1.0 NE2 A:HIS96 2.1 14.3 1.0 CE1 A:HIS119 2.9 13.4 1.0 CD2 A:HIS94 3.0 13.9 1.0 CE1 A:HIS94 3.0 12.8 1.0 HE1 A:HIS119 3.0 16.1 1.0 OAD A:3O5302 3.0 22.0 1.0 SAP A:3O5302 3.0 22.6 1.0 CE1 A:HIS96 3.1 15.9 1.0 CD2 A:HIS96 3.1 14.1 1.0 CG A:HIS119 3.1 13.4 1.0 HD2 A:HIS94 3.2 16.7 1.0 HB2 A:HIS119 3.2 16.4 1.0 HE1 A:HIS94 3.2 15.3 1.0 HD2 A:HIS96 3.2 16.9 1.0 HE1 A:HIS96 3.2 19.0 1.0 CB A:HIS119 3.6 13.6 1.0 HG1 A:THR198 3.6 18.2 1.0 HB3 A:HIS119 3.7 16.4 1.0 OG1 A:THR198 3.9 15.2 1.0 OE1 A:GLU106 4.0 14.9 1.0 NE2 A:HIS119 4.0 13.9 1.0 ND1 A:HIS94 4.1 15.1 1.0 OAC A:3O5302 4.1 18.8 1.0 CG A:HIS94 4.1 14.2 1.0 CD2 A:HIS119 4.2 14.1 1.0 ND1 A:HIS96 4.2 16.2 1.0 CAO A:3O5302 4.2 25.3 1.0 CG A:HIS96 4.2 15.4 1.0 HH2 A:TRP208 4.2 20.1 1.0 CAH A:3O5302 4.8 24.9 1.0 HE2 A:HIS119 4.8 16.7 1.0 HD1 A:HIS94 4.9 18.1 1.0 CD A:GLU106 4.9 14.9 1.0 HD1 A:HIS96 5.0 19.5 1.0 HG23 A:THR199 5.0 20.5 1.0

M.Bozdag, M.Pinard, F.Carta, E.Masini, A.Scozzafava, R.Mckenna, C.T.Supuran. A Class of 4-Sulfamoylphenyl-Omega-Aminoalkyl Ethers with Effective Carbonic Anhydrase Inhibitory Action and Antiglaucoma Effects. J.Med.Chem. V. 57 9673 2014.
ISSN: ISSN 0022-2623
PubMed: 25358036
DOI: 10.1021/JM501497M