Magnesium in PDB 5k90: Crystal Structure of Dimeric Chlorite Dismutase From Cyanothece Sp. PCC7425 in Complex with Isothiocyanate

The structure of Crystal Structure of Dimeric Chlorite Dismutase From Cyanothece Sp. PCC7425 in Complex with Isothiocyanate, PDB code: 5k90 was solved by D.Puehringer, I.Schaffner, G.Mlynek, C.Obinger, K.Djinovic-Carugo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.78 / 1.28
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	51.759, 54.631, 94.096, 99.80, 94.82, 99.17
R / Rfree (%)	21 / 23.6

The structure of Crystal Structure of Dimeric Chlorite Dismutase From Cyanothece Sp. PCC7425 in Complex with Isothiocyanate also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Dimeric Chlorite Dismutase From Cyanothece Sp. PCC7425 in Complex with Isothiocyanate (pdb code 5k90). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Dimeric Chlorite Dismutase From Cyanothece Sp. PCC7425 in Complex with Isothiocyanate, PDB code: 5k90:

Magnesium binding site 1 out of 1 in the Crystal Structure of Dimeric Chlorite Dismutase From Cyanothece Sp. PCC7425 in Complex with Isothiocyanate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Dimeric Chlorite Dismutase From Cyanothece Sp. PCC7425 in Complex with Isothiocyanate within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg508 b:53.0 occ:1.00 O C:HOH745 2.0 31.5 1.0 HD22 C:ASN22 3.0 33.4 1.0 ND2 C:ASN22 3.7 27.8 1.0 HD21 C:ASN22 3.8 33.4 1.0 O C:HOH734 4.0 28.8 1.0 O C:HOH672 4.1 24.2 1.0 HB2 C:ASN22 4.5 29.2 1.0 O C:HOH639 4.8 29.6 1.0 CG C:ASN22 4.9 26.3 1.0

I.Schaffner, G.Mlynek, N.Flego, D.Puhringer, J.Libiseller-Egger, L.Coates, S.Hofbauer, M.Bellei, P.G.Furtmuller, G.Battistuzzi, G.Smulevich, K.Djinovic-Carugo, C.Obinger. Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights From Structural and Kinetic Studies. Acs Catal V. 7 7962 2017.
ISSN: ESSN 2155-5435
PubMed: 29142780
DOI: 10.1021/ACSCATAL.7B01749