Zinc in PDB 1oq5: Carbonic Anhydrase II in Complex with Nanomolar Inhibitor

All present enzymatic activity of Carbonic Anhydrase II in Complex with Nanomolar Inhibitor:
4.2.1.1;

The structure of Carbonic Anhydrase II in Complex with Nanomolar Inhibitor, PDB code: 1oq5 was solved by A.Weber, A.Casini, A.Heine, D.Kuhn, C.T.Supuran, A.Scozzafava, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.010, 41.070, 71.930, 90.00, 104.20, 90.00
R / Rfree (%)	12.4 / 18.9

The structure of Carbonic Anhydrase II in Complex with Nanomolar Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Zinc atom in the Carbonic Anhydrase II in Complex with Nanomolar Inhibitor (pdb code 1oq5). 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 Nanomolar Inhibitor, PDB code: 1oq5:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase II in Complex with Nanomolar Inhibitor


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 Nanomolar Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn600 b:13.9 occ:1.00 N3 A:CEL701 2.0 15.5 1.0 NE2 A:HIS96 2.0 15.9 1.0 NE2 A:HIS94 2.0 13.0 1.0 ND1 A:HIS119 2.1 13.0 1.0 CE1 A:HIS119 2.9 13.1 1.0 CD2 A:HIS94 2.9 14.6 1.0 CD2 A:HIS96 3.0 13.2 1.0 O2 A:CEL701 3.0 15.6 1.0 CE1 A:HIS96 3.0 16.7 1.0 CE1 A:HIS94 3.0 15.0 1.0 S1 A:CEL701 3.0 15.6 1.0 CG A:HIS119 3.1 10.1 1.0 CB A:HIS119 3.5 13.4 1.0 OG1 A:THR199 3.8 15.6 1.0 OE1 A:GLU106 4.0 14.1 1.0 O1 A:CEL701 4.1 15.4 1.0 CG A:HIS94 4.1 12.9 1.0 NE2 A:HIS119 4.1 11.0 1.0 ND1 A:HIS96 4.1 14.9 1.0 ND1 A:HIS94 4.1 13.6 1.0 CG A:HIS96 4.1 12.1 1.0 CD2 A:HIS119 4.2 13.0 1.0 C15 A:CEL701 4.2 15.3 1.0 C16 A:CEL701 4.9 15.9 1.0 CD A:GLU106 4.9 12.1 1.0 C14 A:CEL701 5.0 18.2 1.0

A.Weber, A.Casini, A.Heine, D.Kuhn, C.T.Supuran, A.Scozzafava, G.Klebe. Unexpected Nanomolar Inhibition of Carbonic Anhydrase By Cox-2-Selective Celecoxib: New Pharmacological Opportunities Due to Related Binding Site Recognition. J.Med.Chem. V. 47 550 2004.
ISSN: ISSN 0022-2623
PubMed: 14736236
DOI: 10.1021/JM030912M