Zinc in PDB 8q1a: The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor

All present enzymatic activity of The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor:
4.2.1.1;

The structure of The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor, PDB code: 8q1a was solved by J.Leitans, K.Tars, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.73 / 2.35
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	152.63, 152.63, 171.06, 90, 90, 120
R / Rfree (%)	16.5 / 21.7

The binding sites of Zinc atom in the The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor (pdb code 8q1a). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor, PDB code: 8q1a:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:27.5 occ:1.00 N7 A:IO6302 2.0 48.2 1.0 NE2 A:HIS94 2.1 27.9 1.0 NE2 A:HIS96 2.1 27.8 1.0 ND1 A:HIS119 2.2 23.8 1.0 O6 A:IO6302 2.6 43.8 1.0 S1 A:IO6302 2.6 48.3 1.0 CE1 A:HIS119 3.1 24.9 1.0 CD2 A:HIS94 3.1 28.3 1.0 CE1 A:HIS96 3.1 25.9 1.0 CE1 A:HIS94 3.1 26.5 1.0 CD2 A:HIS96 3.1 27.6 1.0 CG A:HIS119 3.3 24.3 1.0 O5 A:IO6302 3.7 43.0 1.0 CB A:HIS119 3.7 24.4 1.0 OE2 A:GLU106 3.8 33.1 1.0 OG1 A:THR200 4.0 32.8 1.0 C7 A:IO6302 4.0 57.4 1.0 CG A:HIS94 4.2 27.6 1.0 ND1 A:HIS94 4.2 27.3 1.0 ND1 A:HIS96 4.2 26.6 1.0 NE2 A:HIS119 4.3 22.8 1.0 CG A:HIS96 4.3 27.6 1.0 CD2 A:HIS119 4.4 22.7 1.0 O1 A:GOL303 4.6 69.0 1.0 CD A:GLU106 4.7 29.0 1.0 C8 A:IO6302 4.7 56.0 1.0 CH2 A:TRP210 4.7 18.8 1.0

Zinc binding site 2 out of 4 in the The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:23.0 occ:1.00 NE2 B:HIS94 2.0 22.0 1.0 N7 B:IO6302 2.0 34.0 1.0 NE2 B:HIS96 2.1 23.1 1.0 ND1 B:HIS119 2.1 19.6 1.0 S1 B:IO6302 2.7 34.9 1.0 O6 B:IO6302 2.9 31.6 1.0 CD2 B:HIS94 3.0 23.1 1.0 CE1 B:HIS96 3.1 23.4 1.0 CD2 B:HIS96 3.1 22.9 1.0 CE1 B:HIS119 3.1 19.5 1.0 CE1 B:HIS94 3.1 23.6 1.0 CG B:HIS119 3.2 20.1 1.0 CB B:HIS119 3.6 20.6 1.0 O5 B:IO6302 3.8 31.7 1.0 C7 B:IO6302 4.0 40.2 1.0 OE2 B:GLU106 4.0 29.9 1.0 OG1 B:THR200 4.1 21.3 1.0 CG B:HIS94 4.2 23.7 1.0 ND1 B:HIS94 4.2 24.5 1.0 ND1 B:HIS96 4.2 24.3 1.0 CG B:HIS96 4.2 23.6 1.0 NE2 B:HIS119 4.3 18.8 1.0 CD2 B:HIS119 4.3 19.4 1.0 C3 B:GOL303 4.6 58.4 1.0 C8 B:IO6302 4.7 39.6 1.0 CH2 B:TRP210 4.8 17.6 1.0 C12 B:IO6302 4.9 45.2 1.0 CD B:GLU106 5.0 25.6 1.0 C2 B:GOL303 5.0 58.1 1.0

Zinc binding site 3 out of 4 in the The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn301 b:29.5 occ:1.00 N7 C:IO6302 2.0 46.5 1.0 NE2 C:HIS94 2.0 22.1 1.0 ND1 C:HIS119 2.1 26.7 1.0 NE2 C:HIS96 2.2 38.7 1.0 S1 C:IO6302 2.7 45.9 1.0 O6 C:IO6302 2.9 48.1 1.0 CD2 C:HIS94 3.0 23.3 1.0 CE1 C:HIS94 3.1 23.8 1.0 CE1 C:HIS119 3.1 27.8 1.0 CG C:HIS119 3.2 25.1 1.0 CD2 C:HIS96 3.2 38.9 1.0 CE1 C:HIS96 3.2 37.3 1.0 CB C:HIS119 3.6 24.8 1.0 O5 C:IO6302 3.9 38.4 1.0 C7 C:IO6302 3.9 46.6 1.0 OE2 C:GLU106 3.9 38.7 1.0 CG C:HIS94 4.2 23.6 1.0 ND1 C:HIS94 4.2 23.2 1.0 OG1 C:THR200 4.2 28.6 1.0 NE2 C:HIS119 4.2 27.0 1.0 CD2 C:HIS119 4.3 25.1 1.0 ND1 C:HIS96 4.3 38.0 1.0 CG C:HIS96 4.3 39.3 1.0 C8 C:IO6302 4.5 47.6 1.0 CH2 C:TRP210 4.7 22.7 1.0 C12 C:IO6302 4.9 53.4 1.0

Zinc binding site 4 out of 4 in the The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of The Crystal Structure of Human Carbonic Anhydrase IX in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn301 b:21.4 occ:1.00 N7 D:IO6302 2.0 45.7 1.0 NE2 D:HIS96 2.1 18.1 1.0 NE2 D:HIS94 2.1 18.7 1.0 ND1 D:HIS119 2.2 18.0 1.0 S1 D:IO6302 2.7 44.4 1.0 O6 D:IO6302 2.7 42.0 1.0 CE1 D:HIS96 3.0 18.2 1.0 CE1 D:HIS119 3.1 18.8 1.0 CD2 D:HIS96 3.1 17.7 1.0 CD2 D:HIS94 3.1 18.3 1.0 CE1 D:HIS94 3.2 18.5 1.0 CG D:HIS119 3.2 16.8 1.0 CB D:HIS119 3.6 16.7 1.0 O5 D:IO6302 3.8 43.5 1.0 OE2 D:GLU106 4.0 27.0 1.0 C7 D:IO6302 4.0 53.6 1.0 OG1 D:THR200 4.1 28.9 1.0 ND1 D:HIS96 4.2 17.5 1.0 CG D:HIS96 4.2 17.8 1.0 NE2 D:HIS119 4.3 17.6 1.0 CG D:HIS94 4.3 17.4 1.0 ND1 D:HIS94 4.3 18.5 1.0 CD2 D:HIS119 4.3 18.0 1.0 O2 D:GOL303 4.7 60.2 1.0 C8 D:IO6302 4.8 53.8 1.0 CD D:GLU106 4.8 22.7 1.0 CH2 D:TRP210 4.8 12.9 1.0

J.Leitans, A.Kazaks, J.Bogans, C.T.Supuran, I.Akopjana, J.Ivanova, R.Zalubovskis, K.Tars. Structural Basis of Saccharin Derivative Inhibition of Carbonic Anhydrase IX. Chemmedchem 00454 2023.
ISSN: ESSN 1860-7187
PubMed: 37837260
DOI: 10.1002/CMDC.202300454