Chlorine in PDB 8oji: Galectin-3 in Complex with Methyl 2,6-Anhydro-3-Deoxy-3-S-(B-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonate

The structure of Galectin-3 in Complex with Methyl 2,6-Anhydro-3-Deoxy-3-S-(B-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonate, PDB code: 8oji 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)	31.19 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.94, 57.87, 62.65, 90, 90, 90
R / Rfree (%)	15.4 / 21.4

The binding sites of Chlorine atom in the Galectin-3 in Complex with Methyl 2,6-Anhydro-3-Deoxy-3-S-(B-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonate (pdb code 8oji). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Galectin-3 in Complex with Methyl 2,6-Anhydro-3-Deoxy-3-S-(B-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonate, PDB code: 8oji:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Galectin-3 in Complex with Methyl 2,6-Anhydro-3-Deoxy-3-S-(B-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Galectin-3 in Complex with Methyl 2,6-Anhydro-3-Deoxy-3-S-(B-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:13.3 occ:1.00 O A:HOH529 3.0 13.5 1.0 O A:HOH599 3.1 11.7 1.0 N A:LYS226 3.2 9.1 1.0 N A:LYS227 3.4 9.6 1.0 CG A:LYS227 3.5 9.7 0.5 CB A:LYS227 3.8 9.8 0.5 CD A:LYS227 3.9 10.1 0.5 CG1 A:VAL225 3.9 8.8 1.0 CB A:LYS226 3.9 10.3 1.0 CA A:LYS226 3.9 9.6 1.0 CB A:LYS227 3.9 11.0 0.5 C A:VAL225 4.1 9.2 1.0 CA A:VAL225 4.1 9.1 1.0 C A:LYS226 4.1 9.5 1.0 NH1 A:ARG151 4.2 9.4 1.0 CD A:LYS227 4.2 13.3 0.5 CG A:LYS227 4.3 11.9 0.5 CA A:LYS227 4.3 9.5 0.5 CA A:LYS227 4.3 10.0 0.5 CZ A:ARG151 4.4 9.3 1.0 CE A:LYS227 4.4 10.4 0.5 CG A:LYS226 4.4 11.2 1.0 CB A:VAL225 4.5 8.9 1.0 O A:HOH470 4.6 12.3 1.0 O A:HOH471 4.6 12.7 1.0 NE A:ARG151 4.7 9.0 1.0 NH2 A:ARG151 4.9 9.8 1.0 CD A:ARG151 4.9 8.7 1.0 CE A:LYS227 4.9 14.3 0.5

Chlorine binding site 2 out of 2 in the Galectin-3 in Complex with Methyl 2,6-Anhydro-3-Deoxy-3-S-(B-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Galectin-3 in Complex with Methyl 2,6-Anhydro-3-Deoxy-3-S-(B-D- Galactopyranosyl)-3-Thio-D-Glycero-L-Altro-Heptonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:40.8 occ:1.00 OG A:SER188 3.2 21.1 0.5 O A:HOH540 3.4 20.8 1.0 CB A:ARG186 4.0 15.7 1.0 N A:SER188 4.1 21.9 1.0 C A:ARG186 4.2 18.0 1.0 CB A:SER188 4.2 21.2 0.5 O A:ARG186 4.2 19.2 1.0 CB A:SER188 4.3 20.6 0.5 N A:GLN187 4.3 19.4 1.0 CG2 A:VAL170 4.3 14.9 1.0 C A:GLN187 4.4 22.1 1.0 CA A:SER188 4.6 20.2 0.5 CA A:SER188 4.6 20.4 0.5 CA A:GLN187 4.7 22.8 1.0 O A:HOH621 4.7 21.2 1.0 O A:HOH445 4.7 27.8 1.0 CA A:ARG186 4.8 15.6 1.0 OG A:SER188 4.8 20.1 0.5

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