Zinc in PDB 6d2j: Beta Carbonic Anhydrase in Complex with Thiocyanate

All present enzymatic activity of Beta Carbonic Anhydrase in Complex with Thiocyanate:
4.2.1.1;

The structure of Beta Carbonic Anhydrase in Complex with Thiocyanate, PDB code: 6d2j was solved by A.Murray, M.Aggarwal, M.Pinard, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.90 / 2.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	72.087, 77.206, 86.943, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 23.1

The structure of Beta Carbonic Anhydrase in Complex with Thiocyanate also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Zinc atom in the Beta Carbonic Anhydrase in Complex with Thiocyanate (pdb code 6d2j). 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 Beta Carbonic Anhydrase in Complex with Thiocyanate, PDB code: 6d2j:

Zinc binding site 1 out of 1 in the Beta Carbonic Anhydrase in Complex with Thiocyanate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Beta Carbonic Anhydrase in Complex with Thiocyanate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:40.7 occ:1.00 N A:SCN302 1.9 31.7 0.8 NE2 A:HIS98 2.1 38.2 1.0 SG A:CYS42 2.3 35.4 1.0 SG A:CYS101 2.4 36.1 1.0 C A:SCN302 2.9 34.3 0.8 CE1 A:HIS98 3.0 42.2 1.0 CD2 A:HIS98 3.1 36.9 1.0 CB A:CYS42 3.3 31.8 1.0 CB A:CYS101 3.3 30.7 1.0 CA A:CYS101 3.7 36.9 1.0 CB A:ASP44 3.9 39.2 1.0 ND1 A:HIS98 4.1 44.6 1.0 N A:GLY102 4.2 41.9 1.0 CG A:HIS98 4.2 43.4 1.0 O A:HOH411 4.3 38.9 1.0 O A:HOH412 4.3 48.0 1.0 N A:ALA67 4.3 29.6 1.0 CA A:ALA67 4.3 34.7 1.0 OD1 A:ASP44 4.3 45.2 1.0 C A:CYS101 4.3 40.9 1.0 CG A:ASP44 4.6 43.9 1.0 S A:SCN302 4.6 33.5 0.8 N A:GLY103 4.6 36.3 1.0 CA A:CYS42 4.7 33.2 1.0 N A:ASP44 4.8 32.4 1.0 CA A:ASP44 4.9 35.8 1.0 CB A:ALA67 5.0 30.7 1.0

A.B.Murray, M.Aggarwal, M.Pinard, D.Vullo, M.Patrauchan, C.T.Supuran, R.Mckenna. Structural Mapping of Anion Inhibitors to Beta-Carbonic Anhydrase PSCA3 From Pseudomonas Aeruginosa. Chemmedchem V. 13 2024 2018.
ISSN: ESSN 1860-7187
PubMed: 30088334
DOI: 10.1002/CMDC.201800375