Zinc in PDB 8fr4: Carbonic Anhydrase IX-Mimic in Complex with the Alkyl Urea Compound 3J

All present enzymatic activity of Carbonic Anhydrase IX-Mimic in Complex with the Alkyl Urea Compound 3J:
4.2.1.1;

The structure of Carbonic Anhydrase IX-Mimic in Complex with the Alkyl Urea Compound 3J, PDB code: 8fr4 was solved by J.E.Combs, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.77 / 1.12
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.271, 41.433, 72.204, 90, 103.6, 90
R / Rfree (%)	16.9 / 17.3

The binding sites of Zinc atom in the Carbonic Anhydrase IX-Mimic in Complex with the Alkyl Urea Compound 3J (pdb code 8fr4). 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 IX-Mimic in Complex with the Alkyl Urea Compound 3J, PDB code: 8fr4:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase IX-Mimic in Complex with the Alkyl Urea Compound 3J


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase IX-Mimic in Complex with the Alkyl Urea Compound 3J within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:6.9 occ:1.00 NAJ A:N7S302 1.9 7.9 1.0 NE2 A:HIS94 2.0 7.2 1.0 ND1 A:HIS119 2.0 7.0 1.0 NE2 A:HIS96 2.1 7.3 1.0 CE1 A:HIS119 2.9 7.2 1.0 OAI A:N7S302 3.0 7.8 1.0 SAG A:N7S302 3.0 7.6 1.0 CE1 A:HIS94 3.0 7.4 1.0 CD2 A:HIS96 3.0 7.2 1.0 CD2 A:HIS94 3.0 7.1 1.0 CE1 A:HIS96 3.1 7.3 1.0 CG A:HIS119 3.1 6.8 1.0 CB A:HIS119 3.6 6.9 1.0 O A:HOH544 3.8 15.3 1.0 OG1 A:THR199 3.9 7.8 1.0 OE1 A:GLU106 4.0 10.1 1.0 NE2 A:HIS119 4.1 7.9 1.0 ND1 A:HIS94 4.1 7.8 1.0 OAH A:N7S302 4.1 8.3 1.0 CG A:HIS94 4.2 7.5 1.0 CG A:HIS96 4.2 7.6 1.0 ND1 A:HIS96 4.2 8.7 1.0 CD2 A:HIS119 4.2 7.0 1.0 CAE A:N7S302 4.2 10.1 1.0 O A:HOH517 4.8 18.9 1.0 CAD A:N7S302 4.9 10.6 1.0 CD A:GLU106 4.9 9.6 1.0

J.Combs, M.Bozdag, L.D.Cravey, A.Kota, R.Mckenna, A.Angeli, F.Carta, C.T.Supuran. New Insights Into Conformationally Restricted Carbonic Anhydrase Inhibitors. Molecules V. 28 2023.
ISSN: ESSN 1420-3049
PubMed: 36677947
DOI: 10.3390/MOLECULES28020890