Zinc in PDB 4jss: Human Carbonic Anhydrase II H94D Bound to A Bidentate Inhibitor

All present enzymatic activity of Human Carbonic Anhydrase II H94D Bound to A Bidentate Inhibitor:
4.2.1.1;

The structure of Human Carbonic Anhydrase II H94D Bound to A Bidentate Inhibitor, PDB code: 4jss was solved by D.P.Martin, Z.S.Hann, S.M.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.76 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.855, 41.576, 72.369, 90.00, 104.43, 90.00
R / Rfree (%)	19.1 / 22.6

The structure of Human Carbonic Anhydrase II H94D Bound to A Bidentate Inhibitor also contains other interesting chemical elements:

Mercury

(Hg)

1 atom

The binding sites of Zinc atom in the Human Carbonic Anhydrase II H94D Bound to A Bidentate Inhibitor (pdb code 4jss). 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 H94D Bound to A Bidentate Inhibitor, PDB code: 4jss:

Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase II H94D Bound to A Bidentate 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 Anhydrase II H94D Bound to A Bidentate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:22.6 occ:1.00 OD2 A:ASP94 2.1 13.3 1.0 O8 A:BEW303 2.1 24.1 1.0 ND1 A:HIS119 2.3 7.7 1.0 S7 A:BEW303 2.4 27.4 1.0 NE2 A:HIS96 2.4 8.9 1.0 N2 A:BEW303 3.0 34.3 1.0 CG A:ASP94 3.0 14.0 1.0 C1 A:BEW303 3.1 32.2 1.0 CG A:HIS119 3.2 4.2 1.0 CD2 A:HIS96 3.3 7.6 1.0 CE1 A:HIS119 3.3 4.7 1.0 OD1 A:ASP94 3.4 23.1 1.0 CB A:HIS119 3.5 5.5 1.0 CE1 A:HIS96 3.5 8.7 1.0 O A:HOH457 3.7 18.0 1.0 O A:HOH491 3.8 15.9 1.0 C3 A:BEW303 4.3 34.0 1.0 OG1 A:THR199 4.3 7.1 1.0 CB A:ASP94 4.4 8.7 1.0 NE2 A:HIS119 4.4 4.4 1.0 CD2 A:HIS119 4.4 4.6 1.0 CG A:HIS96 4.5 8.3 1.0 C6 A:BEW303 4.5 31.7 1.0 ND1 A:HIS96 4.6 9.4 1.0 OE1 A:GLU106 4.6 7.0 1.0 O A:ASP94 4.8 7.8 1.0 C A:ASP94 4.8 6.8 1.0 CA A:HIS119 4.9 4.4 1.0

D.P.Martin, Z.S.Hann, S.M.Cohen. Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II As A Model For Probing Metal-Ligand Interactions in A Metalloprotein Active Site. Inorg.Chem. V. 52 12207 2013.
ISSN: ISSN 0020-1669
PubMed: 23706138
DOI: 10.1021/IC400295F