Chlorine in PDB 8iu1: Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor

The structure of Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8iu1 was solved by S.Jinal, K.Amit, K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 1.97
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	110.67, 110.67, 110.67, 90, 90, 90
R / Rfree (%)	17.3 / 21.5

The structure of Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor (pdb code 8iu1). 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 Mouse Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8iu1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule 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 Mouse Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:47.7 occ:0.80 CL1 A:QB2301 0.0 47.7 0.8 C7 A:QB2301 1.7 45.1 1.0 C6 A:QB2301 2.7 57.9 1.0 C8 A:QB2301 2.8 50.9 1.0 H10 A:QB2301 2.9 49.9 1.0 CL A:QB2301 2.9 85.1 0.8 O A:GLY196 3.1 44.3 1.0 H5 A:QB2301 3.3 45.6 1.0 ND2 A:ASN188 3.5 46.1 1.0 CB A:TRP195 3.7 44.7 1.0 O A:HOH437 3.7 59.1 1.0 O A:QB2301 3.8 45.8 1.0 CG A:GLU198 3.9 43.3 1.0 CD A:GLU198 4.0 52.0 1.0 C5 A:QB2301 4.0 58.9 1.0 OE2 A:GLU198 4.0 50.3 1.0 C3 A:QB2301 4.0 53.1 1.0 O A:TRP195 4.2 47.7 1.0 C A:TRP195 4.3 52.6 1.0 C A:GLY196 4.3 44.9 1.0 OE1 A:GLU198 4.6 52.3 1.0 C4 A:QB2301 4.6 52.1 1.0 CA A:TRP195 4.6 47.7 1.0 N A:GLY196 4.7 44.6 1.0 CG A:TRP195 4.7 49.1 1.0 CG A:ASN188 4.8 40.9 1.0 H9 A:QB2301 4.8 57.0 1.0 N A:GLU198 4.9 45.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor


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 Mouse Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:85.1 occ:0.80 CL A:QB2301 0.0 85.1 0.8 C6 A:QB2301 1.7 57.9 1.0 C7 A:QB2301 2.6 45.1 1.0 C5 A:QB2301 2.7 58.9 1.0 H9 A:QB2301 2.9 57.0 1.0 CL1 A:QB2301 2.9 47.7 0.8 C8 A:QB2301 3.9 50.9 1.0 O A:HOH437 3.9 59.1 1.0 C4 A:QB2301 4.0 52.1 1.0 OE1 A:GLU198 4.1 52.3 1.0 CD A:GLU198 4.3 52.0 1.0 OE2 A:GLU198 4.4 50.3 1.0 C3 A:QB2301 4.4 53.1 1.0 H10 A:QB2301 4.7 49.9 1.0 H8 A:QB2301 4.9 54.0 1.0 H5 A:QB2301 4.9 45.6 1.0 O A:HOH404 4.9 49.8 1.0 CG A:GLU198 5.0 43.3 1.0

J.J.Swidorski, B.B.Beno, C.Liu, D.Yoon, K.Ghosh, H.Sale, D.Shah, K.Acharya, J.Yanchunas, B.Ellsworth, D.Cheng, A.Regueiro-Ren. Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis To Be Published.