Zinc in PDB 6gxe: Carbonic Anhydrase Caix Mimic in Complex with Inhibitor JS14

All present enzymatic activity of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor JS14:
4.2.1.1;

The structure of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor JS14, PDB code: 6gxe was solved by J.Brynda, P.Rezacova, K.Pospisilova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.55 / 1.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.920, 41.220, 72.110, 90.00, 103.89, 90.00
R / Rfree (%)	12.5 / 15.4

The binding sites of Zinc atom in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor JS14 (pdb code 6gxe). 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 Caix Mimic in Complex with Inhibitor JS14, PDB code: 6gxe:

Zinc binding site 1 out of 1 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor JS14


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor JS14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:8.1 occ:1.00 N10 A:FFH302 2.0 8.4 1.0 NE2 A:HIS94 2.0 8.1 1.0 ND1 A:HIS119 2.0 7.5 1.0 NE2 A:HIS96 2.0 8.1 1.0 CE1 A:HIS119 2.9 7.2 1.0 CD2 A:HIS96 3.0 7.8 1.0 O6 A:FFH302 3.0 8.8 1.0 CD2 A:HIS94 3.0 8.0 1.0 CE1 A:HIS94 3.0 8.9 1.0 S8 A:FFH302 3.0 8.7 1.0 CE1 A:HIS96 3.1 8.8 1.0 CG A:HIS119 3.1 7.3 1.0 CB A:HIS119 3.6 7.6 1.0 O A:HOH566 3.7 13.6 1.0 OG1 A:THR198 3.8 7.8 1.0 OE1 A:GLU106 4.0 8.2 1.0 O7 A:FFH302 4.1 8.6 1.0 NE2 A:HIS119 4.1 8.2 1.0 ND1 A:HIS94 4.1 8.6 1.0 CG A:HIS94 4.2 7.9 1.0 CG A:HIS96 4.2 7.8 1.0 ND1 A:HIS96 4.2 8.7 1.0 C A:FFH302 4.2 10.2 1.0 CD2 A:HIS119 4.2 8.3 1.0 O A:HOH603 4.8 21.7 1.0 C2 A:FFH302 4.8 12.0 1.0 CD A:GLU106 4.9 8.2 1.0

K.Pospisilova, T.Knedlik, P.Sacha, L.Kostka, J.Schimer, J.Brynda, V.Kral, P.Cigler, V.Navratil, T.Etrych, V.Subr, M.Kugler, M.Fabry, P.Rezacova, J.Konvalinka. Inhibitor-Polymer Conjugates As A Versatile Tool For Detection and Visualization of Cancer-Associated Carbonic Anhydrase Isoforms Acs Omega 2019.
ISSN: ESSN 2470-1343
DOI: 10.1021/ACSOMEGA.9B00596