Zinc in PDB 6g3v: Crystal Structure of Human Carbonic Anhydrase I in Complex with the Inhibitor Famotidine

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase I in Complex with the Inhibitor Famotidine:
4.2.1.1;

The structure of Crystal Structure of Human Carbonic Anhydrase I in Complex with the Inhibitor Famotidine, PDB code: 6g3v was solved by M.Ferraroni, C.T.Supuran, A.Angeli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.00 / 1.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.507, 71.369, 121.442, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 26.3

The binding sites of Zinc atom in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the Inhibitor Famotidine (pdb code 6g3v). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the Inhibitor Famotidine, PDB code: 6g3v:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the Inhibitor Famotidine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human Carbonic Anhydrase I in Complex with the Inhibitor Famotidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:22.7 occ:1.00 N6 A:FO9302 1.9 32.6 1.0 NE2 A:HIS94 2.1 15.7 1.0 ND1 A:HIS119 2.1 24.6 1.0 NE2 A:HIS96 2.2 21.8 1.0 CE1 A:HIS119 3.0 18.2 1.0 CD2 A:HIS94 3.0 17.8 1.0 CD2 A:HIS96 3.1 21.6 1.0 CE1 A:HIS94 3.1 21.4 1.0 S2 A:FO9302 3.1 36.3 1.0 O A:FO9302 3.1 32.7 1.0 CG A:HIS119 3.2 17.5 1.0 CE1 A:HIS96 3.2 21.0 1.0 CB A:HIS119 3.6 18.5 1.0 OG1 A:THR199 4.1 24.1 1.0 N5 A:FO9302 4.1 51.6 1.0 OE2 A:GLU106 4.1 24.1 1.0 O1 A:FO9302 4.1 34.9 1.0 NE2 A:HIS119 4.2 21.4 1.0 ND1 A:HIS94 4.2 19.2 1.0 CG A:HIS94 4.2 19.7 1.0 CG A:HIS96 4.2 20.8 1.0 CD2 A:HIS119 4.3 22.2 1.0 ND1 A:HIS96 4.3 22.1 1.0 O A:HOH442 4.5 27.0 1.0 C A:FO9302 4.6 68.5 1.0 O A:HOH417 4.7 21.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Carbonic Anhydrase I in Complex with the Inhibitor Famotidine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human Carbonic Anhydrase I in Complex with the Inhibitor Famotidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:21.1 occ:1.00 N6 B:FO9302 1.7 29.2 0.5 N6 B:FO9302 2.0 22.9 0.5 NE2 B:HIS94 2.1 17.1 1.0 NE2 B:HIS96 2.1 16.2 1.0 ND1 B:HIS119 2.1 23.1 1.0 O B:FO9302 2.4 29.4 0.5 S2 B:FO9302 2.6 37.3 0.5 CD2 B:HIS94 3.0 19.3 1.0 CE1 B:HIS96 3.0 19.8 1.0 CE1 B:HIS94 3.1 22.9 1.0 CE1 B:HIS119 3.1 15.7 1.0 S2 B:FO9302 3.1 25.2 0.5 CD2 B:HIS96 3.1 17.5 1.0 CG B:HIS119 3.2 16.2 1.0 O B:FO9302 3.4 25.4 0.5 CB B:HIS119 3.6 16.5 1.0 N5 B:FO9302 3.6 41.4 0.5 O1 B:FO9302 3.9 35.0 0.5 N5 B:FO9302 4.0 33.4 0.5 OG1 B:THR199 4.0 21.3 1.0 O1 B:FO9302 4.1 27.2 0.5 OE2 B:GLU106 4.1 23.4 1.0 ND1 B:HIS94 4.1 18.9 1.0 CG B:HIS94 4.2 17.6 1.0 ND1 B:HIS96 4.2 20.0 1.0 CG B:HIS96 4.2 18.5 1.0 NE2 B:HIS119 4.2 20.5 1.0 CD2 B:HIS119 4.3 21.2 1.0 O B:HOH422 4.6 25.6 1.0 O B:HOH421 4.6 21.0 1.0 C B:FO9302 4.7 38.3 0.5 C B:FO9302 4.8 43.2 0.5 N B:FO9302 4.9 37.3 0.5

A.Angeli, M.Ferraroni, C.T.Supuran. Famotidine, An Antiulcer Agent, Strongly Inhibitshelicobacter Pyloriand Human Carbonic Anhydrases. Acs Med Chem Lett V. 9 1035 2018.
ISSN: ISSN 1948-5875
PubMed: 30344913
DOI: 10.1021/ACSMEDCHEMLETT.8B00334