Chlorine in PDB 4jck: Galectin-3 Carbohydrate Recognition Domain in Complex with Thioditaloside

The structure of Galectin-3 Carbohydrate Recognition Domain in Complex with Thioditaloside, PDB code: 4jck was solved by K.Bum-Erdene, H.Blanchard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.51 / 1.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.780, 57.855, 62.650, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 16.7

The binding sites of Chlorine atom in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thioditaloside (pdb code 4jck). 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 Galectin-3 Carbohydrate Recognition Domain in Complex with Thioditaloside, PDB code: 4jck:

Chlorine binding site 1 out of 1 in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thioditaloside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Galectin-3 Carbohydrate Recognition Domain in Complex with Thioditaloside within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:9.8 occ:1.00 O A:HOH415 3.1 9.2 1.0 N A:LYS226 3.2 6.1 1.0 N A:LYS227 3.4 6.2 1.0 CG A:LYS227 3.8 8.1 1.0 CG1 A:VAL225 3.9 7.1 1.0 CA A:LYS226 3.9 6.4 1.0 CB A:LYS226 4.0 8.5 1.0 CB A:LYS227 4.0 7.3 1.0 CD A:LYS227 4.0 12.7 1.0 C A:VAL225 4.1 6.2 1.0 CA A:VAL225 4.1 6.3 1.0 C A:LYS226 4.1 6.0 1.0 NH1 A:ARG151 4.2 8.2 1.0 CA A:LYS227 4.3 6.1 1.0 CG A:LYS226 4.4 9.6 1.0 CZ A:ARG151 4.4 7.0 1.0 CB A:VAL225 4.5 5.9 1.0 O A:HOH420 4.6 11.7 1.0 O A:HOH418 4.6 8.4 1.0 NE A:ARG151 4.6 6.9 1.0 CE A:LYS227 4.7 15.0 1.0 CD A:ARG151 4.8 6.9 1.0 NH2 A:ARG151 5.0 8.4 1.0

K.Bum-Erdene, I.A.Gagarinov, P.M.Collins, M.Winger, A.G.Pearson, J.C.Wilson, H.Leffler, U.J.Nilsson, I.D.Grice, H.Blanchard. Investigation Into the Feasibility of Thioditaloside As A Novel Scaffold For Galectin-3-Specific Inhibitors. Chembiochem V. 14 1331 2013.
ISSN: ISSN 1439-4227
PubMed: 23864426
DOI: 10.1002/CBIC.201300245