Chlorine in PDB 5e8a: Crystal Structure of Human Galectin-3 Crd in Complex with 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor, PDB code: 5e8a was solved by P.M.Collins, H.Blanchard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.08 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.907, 58.407, 63.808, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 17.5

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor (pdb code 5e8a). 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 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor, PDB code: 5e8a:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Galectin-3 Crd in Complex with 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor


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 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:20.3 occ:1.00 O A:HOH544 3.1 17.6 1.0 N A:LYS226 3.1 10.2 1.0 O A:HOH453 3.2 21.4 1.0 N A:LYS227 3.6 9.8 1.0 CG A:LYS227 3.8 14.5 1.0 CG1 A:VAL225 3.9 11.8 1.0 C A:VAL225 4.0 9.9 1.0 CA A:VAL225 4.0 8.5 1.0 CA A:LYS226 4.0 11.6 1.0 CD A:LYS227 4.0 18.8 1.0 CB A:LYS227 4.1 11.4 1.0 C A:LYS226 4.2 11.7 1.0 CB A:LYS226 4.3 14.4 1.0 CB A:VAL225 4.5 9.5 1.0 CA A:LYS227 4.5 10.5 1.0 O A:HOH485 4.6 26.5 1.0 NH1 A:ARG151 4.6 17.6 1.0 CE A:LYS227 4.6 23.0 1.0 CZ A:ARG151 4.7 15.3 1.0 O A:HOH436 4.8 16.4 1.0 NE A:ARG151 4.9 13.4 1.0 O A:HOH546 5.0 28.6 1.0

T.Delaine, P.Collins, A.Mackinnon, G.Sharma, J.Stegmayr, V.K.Rajput, S.Mandal, I.Cumpstey, A.Larumbe, B.A.Salameh, B.Kahl-Knutsson, H.Van Hattum, M.Van Scherpenzeel, R.J.Pieters, T.Sethi, H.Schambye, S.Oredsson, H.Leffler, H.Blanchard, U.J.Nilsson. Galectin-3-Binding Glycomimetics That Strongly Reduce Bleomycin-Induced Lung Fibrosis and Modulate Intracellular Glycan Recognition. Chembiochem V. 17 1759 2016.
ISSN: ESSN 1439-7633
PubMed: 27356186
DOI: 10.1002/CBIC.201600285