Zinc in PDB 6yri: The Crystal Structure of the Complex of Hcaii with Caffeic Acid

All present enzymatic activity of The Crystal Structure of the Complex of Hcaii with Caffeic Acid:
4.2.1.1;

The structure of The Crystal Structure of the Complex of Hcaii with Caffeic Acid, PDB code: 6yri was solved by K.D'ambrosio, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.25, 41.35, 72.1, 90, 104.27, 90
R / Rfree (%)	15.9 / 19.3

The binding sites of Zinc atom in the The Crystal Structure of the Complex of Hcaii with Caffeic Acid (pdb code 6yri). 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 The Crystal Structure of the Complex of Hcaii with Caffeic Acid, PDB code: 6yri:

Zinc binding site 1 out of 1 in the The Crystal Structure of the Complex of Hcaii with Caffeic Acid


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 the Complex of Hcaii with Caffeic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:6.0 occ:1.00 O A:HOH410 1.9 6.4 1.0 NE2 A:HIS94 2.0 3.5 1.0 NE2 A:HIS96 2.0 3.2 1.0 ND1 A:HIS119 2.0 3.7 1.0 CE1 A:HIS119 2.9 2.9 1.0 CD2 A:HIS94 2.9 4.1 1.0 CE1 A:HIS96 3.0 5.6 1.0 CD2 A:HIS96 3.0 4.1 1.0 CE1 A:HIS94 3.0 3.6 1.0 CG A:HIS119 3.1 2.9 1.0 O4' A:DHC302 3.5 16.4 1.0 CB A:HIS119 3.6 3.5 1.0 OG1 A:THR199 3.8 5.2 1.0 O A:HOH402 3.9 19.1 1.0 OE1 A:GLU106 4.0 5.1 1.0 CG A:HIS94 4.1 4.0 1.0 NE2 A:HIS119 4.1 3.0 1.0 ND1 A:HIS94 4.1 4.0 1.0 ND1 A:HIS96 4.1 5.4 1.0 CG A:HIS96 4.2 4.9 1.0 CD2 A:HIS119 4.2 3.2 1.0 O3' A:DHC302 4.3 13.6 1.0 C3 A:GOL303 4.5 15.8 1.0 C4' A:DHC302 4.5 16.6 1.0 C3' A:DHC302 4.8 14.3 1.0 CD A:GLU106 4.9 5.6 1.0

K.D'ambrosio, S.Carradori, S.Cesa, A.Angeli, S.M.Monti, C.T.Supuran, G.De Simone. Catechols: A New Class of Carbonic Anhydrase Inhibitors. Chem.Commun.(Camb.) V. 56 13033 2020.
ISSN: ESSN 1364-548X
PubMed: 33000794
DOI: 10.1039/D0CC05172A