Chlorine in PDB 6q17: Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- [1-(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-(B-D-Galactopyranosyl)-1,2,3-Triazol-4-Yl]-Methyl-B-D- Galactopyranoside, PDB code: 6q17 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)	42.47 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.740, 57.820, 62.590, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 20.5

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- [1-(B-D-Galactopyranosyl)-1,2,3-Triazol-4-Yl]-Methyl-B-D- Galactopyranoside (pdb code 6q17). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- [1-(B-D-Galactopyranosyl)-1,2,3-Triazol-4-Yl]-Methyl-B-D- Galactopyranoside, PDB code: 6q17:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- [1-(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-(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:Cl302 b:10.6 occ:1.00 O A:HOH441 2.9 9.5 1.0 O A:HOH499 3.0 10.5 1.0 N A:LYS226 3.2 4.8 1.0 N A:LYS227 3.5 4.8 1.0 CG A:LYS227 3.9 6.2 1.0 CA A:LYS226 3.9 6.7 1.0 CG1 A:VAL225 3.9 2.8 1.0 CB A:LYS226 3.9 7.3 1.0 CD A:LYS227 4.0 15.9 1.0 C A:VAL225 4.1 8.8 1.0 CB A:LYS227 4.1 5.4 1.0 CA A:VAL225 4.1 6.3 1.0 C A:LYS226 4.1 6.2 1.0 NH1 A:ARG151 4.3 5.3 1.0 CA A:LYS227 4.4 6.0 1.0 CG A:LYS226 4.4 8.4 1.0 CZ A:ARG151 4.5 6.8 1.0 CB A:VAL225 4.6 2.4 1.0 O A:HOH427 4.7 7.6 1.0 O A:HOH421 4.7 5.3 1.0 CE A:LYS227 4.8 18.8 1.0 NE A:ARG151 4.8 4.9 1.0 O A:HOH501 4.8 22.6 1.0 CD A:ARG151 4.9 5.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- [1-(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 2 of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 3-O- [1-(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:Cl303 b:35.3 occ:1.00 NH1 A:ARG169 2.8 42.8 1.0 N A:SER194 3.2 9.5 1.0 OG A:SER194 3.3 16.4 1.0 OE1 A:GLU193 3.6 8.9 0.5 O A:HOH418 3.7 22.4 1.0 CB A:SER194 3.7 18.1 1.0 CD2 A:PHE163 3.8 13.0 1.0 CA A:GLU193 4.0 8.8 0.5 CA A:GLU193 4.0 8.9 0.5 CA A:SER194 4.1 5.2 1.0 CZ A:ARG169 4.1 41.9 1.0 C A:GLU193 4.1 9.8 1.0 CE2 A:PHE163 4.1 14.3 1.0 CD A:ARG169 4.3 16.1 1.0 NE A:ARG169 4.6 28.4 1.0 CD A:GLU193 4.6 16.2 0.5 O A:PHE192 4.7 10.4 1.0 CB A:GLU193 4.8 11.6 0.5 CB A:GLU193 4.9 11.6 0.5 CG A:PHE163 4.9 14.2 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