Chlorine in PDB 5exo: Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- Acetyl-3-O-(2H-Chromene-3-Yl-Methyl)-A-D-Galactopyranoside Inhibitor

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- Acetyl-3-O-(2H-Chromene-3-Yl-Methyl)-A-D-Galactopyranoside Inhibitor, PDB code: 5exo 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)	43.12 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.796, 58.411, 63.928, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19.3

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- Acetyl-3-O-(2H-Chromene-3-Yl-Methyl)-A-D-Galactopyranoside Inhibitor (pdb code 5exo). 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 2-O- Acetyl-3-O-(2H-Chromene-3-Yl-Methyl)-A-D-Galactopyranoside Inhibitor, PDB code: 5exo:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Galectin-3 Crd in Complex with Methyl 2-O- Acetyl-3-O-(2H-Chromene-3-Yl-Methyl)-A-D-Galactopyranoside 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 Methyl 2-O- Acetyl-3-O-(2H-Chromene-3-Yl-Methyl)-A-D-Galactopyranoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:20.2 occ:1.00 O A:HOH547 3.1 17.6 1.0 O A:HOH506 3.1 21.9 1.0 N A:LYS226 3.2 11.2 1.0 N A:LYS227 3.6 10.7 1.0 CG A:LYS227 3.8 15.0 1.0 CG1 A:VAL225 3.9 12.4 1.0 C A:VAL225 4.0 10.2 1.0 CA A:LYS226 4.0 12.0 1.0 CA A:VAL225 4.0 8.0 1.0 CD A:LYS227 4.0 18.5 1.0 CB A:LYS227 4.1 11.6 1.0 C A:LYS226 4.2 11.0 1.0 CB A:LYS226 4.2 16.6 1.0 CA A:LYS227 4.5 10.8 1.0 O A:HOH472 4.5 28.8 1.0 CB A:VAL225 4.5 10.5 1.0 NH1 A:ARG151 4.5 16.3 1.0 CE A:LYS227 4.5 23.1 1.0 CZ A:ARG151 4.7 12.9 1.0 O A:HOH452 4.8 15.5 1.0 NE A:ARG151 4.9 12.8 1.0 CG A:LYS226 4.9 22.2 1.0 O A:HOH550 4.9 28.4 1.0 O A:ARG224 5.0 12.4 1.0

V.K.Rajput, A.Mackinnon, S.Mandal, P.Collins, H.Blanchard, H.Leffler, T.Sethi, H.Schambye, B.Mukhopadhyay, U.J.Nilsson. A Selective Galactose-Coumarin-Derived Galectin-3 Inhibitor Demonstrates Involvement of Galectin-3-Glycan Interactions in A Pulmonary Fibrosis Model. J.Med.Chem. V. 59 8141 2016.
ISSN: ISSN 0022-2623
PubMed: 27500311
DOI: 10.1021/ACS.JMEDCHEM.6B00957