Magnesium in PDB 8pf9: Galectin-3C in Complex with A Triazolesulfane Derivative

The structure of Galectin-3C in Complex with A Triazolesulfane Derivative, PDB code: 8pf9 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)	29.45 / 1.09
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.231, 57.809, 61.856, 90, 90, 90
R / Rfree (%)	20.5 / 22.4

The binding sites of Magnesium atom in the Galectin-3C in Complex with A Triazolesulfane Derivative (pdb code 8pf9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Galectin-3C in Complex with A Triazolesulfane Derivative, PDB code: 8pf9:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Galectin-3C in Complex with A Triazolesulfane 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 Triazolesulfane Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg403 b:17.6 occ:1.00 O A:HOH643 2.0 18.1 1.0 O A:HOH513 2.0 17.8 1.0 O A:HOH644 2.0 18.4 1.0 O A:HOH614 2.0 17.3 1.0 MG A:MG404 2.7 26.4 1.0 O A:HOH655 3.7 35.9 1.0 O A:HOH545 3.9 27.0 1.0 HD22 A:ASN222 4.0 22.5 1.0 HD1 A:HIS208 4.0 21.8 1.0 O A:HOH651 4.2 39.2 1.0 O A:HOH501 4.2 25.6 1.0 OD1 A:ASN222 4.2 17.1 1.0 O A:HOH603 4.4 31.2 1.0 ND2 A:ASN222 4.6 18.7 1.0 ND1 A:HIS208 4.6 18.1 1.0 HE1 A:HIS208 4.8 21.4 1.0 CG A:ASN222 4.9 17.4 1.0

Magnesium binding site 2 out of 2 in the Galectin-3C in Complex with A Triazolesulfane Derivative


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Galectin-3C in Complex with A Triazolesulfane Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg404 b:26.4 occ:1.00 O A:HOH655 2.0 35.9 1.0 O A:HOH501 2.1 25.6 1.0 O A:HOH644 2.2 18.4 1.0 O A:HOH565 2.4 33.1 1.0 MG A:MG403 2.7 17.6 1.0 O A:HOH513 2.9 17.8 1.0 HD1 A:HIS208 3.2 21.8 1.0 HB2 A:ASP207 3.3 23.7 1.0 HE1 A:HIS208 3.3 21.4 1.0 ND1 A:HIS208 3.8 18.1 1.0 CE1 A:HIS208 3.9 17.8 1.0 HB3 A:ASP207 4.0 23.7 1.0 CB A:ASP207 4.1 19.7 1.0 OD2 A:ASP207 4.1 19.1 1.0 O A:HOH614 4.3 17.3 1.0 O A:HOH643 4.4 18.1 1.0 O A:HOH603 4.5 31.2 1.0 CG A:ASP207 4.6 18.8 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