Chlorine in PDB 8ppn: Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside at 1.8 Resolution

The structure of Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside at 1.8 Resolution, PDB code: 8ppn 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)	42.17 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.969, 57.35, 62.225, 90, 90, 90
R / Rfree (%)	26.7 / 34.6

The binding sites of Chlorine atom in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside at 1.8 Resolution (pdb code 8ppn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside at 1.8 Resolution, PDB code: 8ppn:

Chlorine binding site 1 out of 1 in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside at 1.8 Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside at 1.8 Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:9.9 occ:1.00 O A:HOH1278 3.0 7.5 1.0 N A:LYS226 3.2 3.7 1.0 N A:LYS227 3.5 4.1 1.0 CG A:LYS227 3.8 5.7 1.0 CA A:LYS226 3.9 3.9 1.0 CB A:LYS226 4.0 3.9 1.0 CG1 A:VAL225 4.1 3.8 1.0 CB A:LYS227 4.1 4.9 1.0 C A:VAL225 4.1 3.7 1.0 CD A:LYS227 4.2 6.0 1.0 C A:LYS226 4.2 4.0 1.0 CA A:VAL225 4.2 3.7 1.0 NH1 A:ARG151 4.2 3.7 1.0 CA A:LYS227 4.4 4.3 1.0 O A:HOH1157 4.4 4.7 1.0 CG A:LYS226 4.4 3.9 1.0 CZ A:ARG151 4.5 3.7 1.0 O A:HOH1179 4.7 6.5 1.0 CB A:VAL225 4.7 3.8 1.0 NE A:ARG151 4.7 3.7 1.0 CE A:LYS227 4.8 6.3 1.0 CD A:ARG151 4.9 3.6 1.0 NH2 A:ARG151 5.0 3.7 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