Magnesium in PDB 7df5: Human Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor

The structure of Human Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor, PDB code: 7df5 was solved by K.Ghosh, A.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.30 / 1.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.21, 57.34, 62.06, 90, 90, 90
R / Rfree (%)	13.9 / 16.9

The structure of Human Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Fluorine	(F)	3 atoms

The binding sites of Magnesium atom in the Human Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor (pdb code 7df5). 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 Human Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor, PDB code: 7df5:

Magnesium binding site 1 out of 1 in the Human Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human Galectin-3 Crd in Complex with Novel Tetrahydropyran-Based Thiodisaccharide Mimic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:12.9 occ:0.70 O A:HOH564 2.0 18.0 1.0 O A:HOH568 2.1 20.9 1.0 O A:HOH426 2.1 15.8 1.0 O A:HOH577 2.1 20.9 1.0 O A:HOH423 2.1 15.5 1.0 HD1 A:HIS208 3.6 15.0 0.0 HB2 A:ASP207 4.0 11.2 1.0 HB3 A:ASP207 4.1 11.2 1.0 O A:HOH476 4.2 29.3 1.0 OD2 A:ASP207 4.3 13.6 1.0 ND1 A:HIS208 4.3 15.0 1.0 OD1 A:ASN222 4.4 16.8 1.0 O A:HOH446 4.4 25.6 1.0 HE1 A:HIS208 4.5 16.1 1.0 CB A:ASP207 4.5 11.2 1.0 HD21 A:ASN222 4.8 17.8 0.0 CE1 A:HIS208 4.8 17.1 1.0 CG A:ASP207 4.9 11.8 1.0

L.Xu, R.A.Hartz, B.R.Beno, K.Ghosh, J.K.Shukla, A.Kumar, D.Patel, N.Kalidindi, N.Lemos, S.S.Gautam, A.Kumar, B.A.Ellsworth, D.Shah, H.Sale, D.Cheng, A.Regueiro-Ren. Synthesis, Structure-Activity Relationships, and in Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics As Galectin-3 Inhibitors. J.Med.Chem. V. 64 6634 2021.
ISSN: ISSN 0022-2623
PubMed: 33988358
DOI: 10.1021/ACS.JMEDCHEM.0C02001