Magnesium in PDB 8ojk: Galectin-3 in Complex with 2,6-Anhydro-3-Deoxy-3-S-(Beta-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonamide

The structure of Galectin-3 in Complex with 2,6-Anhydro-3-Deoxy-3-S-(Beta-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonamide, PDB code: 8ojk was solved by A.S.Tsagkarakou, D.D.Leonidas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.09 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.09, 57.66, 61.8, 90, 90, 90
R / Rfree (%)	15.7 / 21.5

The binding sites of Magnesium atom in the Galectin-3 in Complex with 2,6-Anhydro-3-Deoxy-3-S-(Beta-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonamide (pdb code 8ojk). 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 Galectin-3 in Complex with 2,6-Anhydro-3-Deoxy-3-S-(Beta-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonamide, PDB code: 8ojk:

Magnesium binding site 1 out of 1 in the Galectin-3 in Complex with 2,6-Anhydro-3-Deoxy-3-S-(Beta-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Galectin-3 in Complex with 2,6-Anhydro-3-Deoxy-3-S-(Beta-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:7.3 occ:1.00 O A:HOH460 2.9 16.6 1.0 O A:HOH607 3.1 10.2 1.0 N A:LYS226 3.2 9.1 1.0 N A:LYS227 3.4 9.5 1.0 CG A:LYS227 3.8 12.8 1.0 CA A:LYS226 4.0 9.5 1.0 CB A:LYS226 4.0 9.5 1.0 CB A:LYS227 4.0 11.8 1.0 CG1 A:VAL225 4.0 9.6 1.0 CD A:LYS227 4.0 14.7 1.0 C A:VAL225 4.1 10.3 1.0 C A:LYS226 4.1 9.2 1.0 CA A:VAL225 4.1 8.9 1.0 NH1 A:ARG151 4.2 11.1 1.0 CA A:LYS227 4.3 9.8 1.0 CG A:LYS226 4.4 10.4 1.0 CZ A:ARG151 4.4 12.0 1.0 CB A:VAL225 4.6 10.3 1.0 O A:HOH468 4.6 12.9 1.0 NE A:ARG151 4.7 11.3 1.0 CE A:LYS227 4.7 16.9 1.0 O A:HOH534 4.8 11.2 1.0 CD A:ARG151 4.8 11.3 1.0 NH2 A:ARG151 4.9 12.2 1.0

L.Lazar, A.S.Tsagkarakou, G.Stravodimos, G.Kontopidis, H.Leffler, U.J.Nilsson, L.Somsak, D.D.Leonidas. Strong Binding of C -GLYCOSYLIC1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement By Water-Mediated Hydrogen Bonds. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37658813
DOI: 10.1021/ACS.JMEDCHEM.3C00882