Chlorine in PDB 6q0q: Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- (1-{3-O-[1-(B-D-Galactopyranosyl)-1,2,3-Triazol-4-Yl]-Methyl-B-D- Galactopyranosyl}-1,2,3-Triazol-4-Yl)-Methyl-B-D-Galactopyranoside

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- (1-{3-O-[1-(B-D-Galactopyranosyl)-1,2,3-Triazol-4-Yl]-Methyl-B-D- Galactopyranosyl}-1,2,3-Triazol-4-Yl)-Methyl-B-D-Galactopyranoside, PDB code: 6q0q was solved by C.Kishor, H.Blanchard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.41 / 1.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.950, 57.860, 62.340, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21.7

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- (1-{3-O-[1-(B-D-Galactopyranosyl)-1,2,3-Triazol-4-Yl]-Methyl-B-D- Galactopyranosyl}-1,2,3-Triazol-4-Yl)-Methyl-B-D-Galactopyranoside (pdb code 6q0q). 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 Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- (1-{3-O-[1-(B-D-Galactopyranosyl)-1,2,3-Triazol-4-Yl]-Methyl-B-D- Galactopyranosyl}-1,2,3-Triazol-4-Yl)-Methyl-B-D-Galactopyranoside, PDB code: 6q0q:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- (1-{3-O-[1-(B-D-Galactopyranosyl)-1,2,3-Triazol-4-Yl]-Methyl-B-D- Galactopyranosyl}-1,2,3-Triazol-4-Yl)-Methyl-B-D-Galactopyranoside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- (1-{3-O-[1-(B-D-Galactopyranosyl)-1,2,3-Triazol-4-Yl]-Methyl-B-D- Galactopyranosyl}-1,2,3-Triazol-4-Yl)-Methyl-B-D-Galactopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:12.3 occ:1.00 O A:HOH427 3.0 12.0 1.0 O A:HOH480 3.0 8.7 1.0 N A:LYS226 3.1 5.9 1.0 N A:LYS227 3.5 6.6 1.0 CG1 A:VAL225 3.8 3.2 1.0 CA A:LYS226 3.9 8.1 1.0 CG A:LYS227 3.9 8.1 1.0 CB A:LYS226 3.9 9.3 1.0 C A:VAL225 4.0 7.5 1.0 CD A:LYS227 4.0 11.8 1.0 CA A:VAL225 4.1 5.2 1.0 C A:LYS226 4.1 7.3 1.0 CB A:LYS227 4.1 7.3 1.0 CG A:LYS226 4.3 10.1 1.0 NH1 A:ARG151 4.4 5.9 1.0 CA A:LYS227 4.4 5.5 1.0 CB A:VAL225 4.5 6.0 1.0 O A:HOH434 4.6 6.7 1.0 CZ A:ARG151 4.6 8.3 1.0 O A:HOH426 4.6 7.1 1.0 CE A:LYS227 4.8 15.9 1.0 NE A:ARG151 4.8 6.1 1.0 O A:HOH483 4.8 18.0 1.0 CD A:ARG151 4.9 7.1 1.0

C.Dussouy, C.Kishor, A.Lambert, C.Lamoureux, H.Blanchard, C.Grandjean. Linear Triazole-Linked Pseudo Oligogalactosides As Scaffolds For Galectin Inhibitor Development. Chem.Biol.Drug Des. 2020.
ISSN: ESSN 1747-0285
PubMed: 32220037
DOI: 10.1111/CBDD.13683