Magnesium in PDB 8pff: Galectin-3C in Complex with A Triazolesulfone Derivative

The structure of Galectin-3C in Complex with A Triazolesulfone Derivative, PDB code: 8pff was solved by R.Kumar, M.Mahanti, U.J.Nilsson, D.T.Logan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.30 / 1.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.99, 57.777, 61.579, 90, 90, 90
R / Rfree (%)	17.8 / 20.3

The binding sites of Magnesium atom in the Galectin-3C in Complex with A Triazolesulfone Derivative (pdb code 8pff). 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-3C in Complex with A Triazolesulfone Derivative, PDB code: 8pff:

Magnesium binding site 1 out of 1 in the Galectin-3C in Complex with A Triazolesulfone Derivative


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Galectin-3C in Complex with A Triazolesulfone Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:16.1 occ:1.00 O A:HOH534 2.0 19.7 1.0 O A:HOH509 2.0 17.2 1.0 O A:HOH412 2.1 20.3 1.0 O A:HOH538 2.1 19.3 1.0 HD22 A:ASN222 3.9 21.2 1.0 O A:HOH476 4.0 24.7 1.0 O A:HOH402 4.1 23.6 1.0 OD1 A:ASN222 4.2 14.0 1.0 O A:HOH497 4.3 30.6 1.0 ND1 A:HIS208 4.5 14.9 1.0 ND2 A:ASN222 4.6 17.7 1.0 HE1 A:HIS208 4.7 17.4 1.0 OE1 A:GLN220 4.8 19.3 1.0 CG A:ASN222 4.9 14.9 1.0 CE1 A:HIS208 5.0 14.5 1.0

M.Mahanti, K.B.Pal, R.Kumar, M.Schulze, H.Leffler, D.T.Logan, U.J.Nilsson. Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations to Induce Affinity-Influencing Hydrogen Bonds. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37878264
DOI: 10.1021/ACS.JMEDCHEM.3C01223