Zinc in PDB 8dj9: Carbonic Anhydrase II in Complex with Ibuprofen

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

The structure of Carbonic Anhydrase II in Complex with Ibuprofen, PDB code: 8dj9 was solved by J.C.Combs, R.Mckenna, J.T.Andring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.84 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.69, 41.711, 72.287, 90, 104.21, 90
R / Rfree (%)	14.3 / 16.9

The binding sites of Zinc atom in the Carbonic Anhydrase II in Complex with Ibuprofen (pdb code 8dj9). 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 Ibuprofen, PDB code: 8dj9:

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


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 Ibuprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn306 b:7.8 occ:1.00 O2 A:IZP303 2.0 15.1 1.0 NE2 A:HIS94 2.1 7.1 1.0 ND1 A:HIS119 2.1 6.8 1.0 NE2 A:HIS96 2.1 7.0 1.0 O1 A:IZP303 2.7 15.1 1.0 C1 A:IZP303 2.7 18.1 1.0 CE1 A:HIS119 3.0 6.0 1.0 CD2 A:HIS96 3.0 6.6 1.0 CE1 A:HIS94 3.0 7.6 1.0 CD2 A:HIS94 3.0 9.5 1.0 HB2 A:HIS119 3.1 6.6 1.0 CG A:HIS119 3.1 5.6 1.0 HE1 A:HIS119 3.1 7.2 1.0 CE1 A:HIS96 3.1 7.1 1.0 HD2 A:HIS96 3.2 7.9 1.0 HD2 A:HIS94 3.2 11.3 1.0 HE1 A:HIS94 3.2 9.1 1.0 HE1 A:HIS96 3.4 8.5 1.0 CB A:HIS119 3.5 5.5 1.0 HB3 A:HIS119 3.7 6.6 1.0 O A:HOH426 3.7 13.8 1.0 HG1 A:THR199 3.8 10.2 1.0 H12 A:GOL302 3.8 18.6 1.0 OE1 A:GLU106 4.0 8.2 1.0 HH2 A:TRP209 4.1 8.8 1.0 ND1 A:HIS94 4.1 7.1 1.0 NE2 A:HIS119 4.1 5.3 1.0 C6 A:IZP303 4.2 15.1 1.0 CG A:HIS94 4.2 6.3 1.0 OG1 A:THR199 4.2 8.5 1.0 CG A:HIS96 4.2 5.8 1.0 H11 A:GOL302 4.2 18.6 1.0 CD2 A:HIS119 4.2 5.4 1.0 ND1 A:HIS96 4.2 7.5 1.0 H6 A:IZP303 4.5 18.1 1.0 C1 A:GOL302 4.5 15.6 1.0 H32 A:GOL302 4.7 36.6 1.0 C8 A:IZP303 4.9 16.2 1.0 HE2 A:HIS119 4.9 6.3 1.0 HD1 A:HIS94 4.9 8.5 1.0 CA A:HIS119 5.0 8.0 1.0

J.C.Combs, J.T.Andring, R.Mckenna. Ibuprofen: A Weak Inhibitor of Carbonic Anhydrase II Acta Crystallogr.,Sect.F V. F78 395 2022.
ISSN: ESSN 2053-230X
DOI: 10.1107/S2053230X22009761