Chlorine in PDB 2xg3: Human Galectin-3 in Complex with A Benzamido-N-Acetyllactoseamine Inhibitor

The structure of Human Galectin-3 in Complex with A Benzamido-N-Acetyllactoseamine Inhibitor, PDB code: 2xg3 was solved by C.Diehl, O.Engstrom, T.Delaine, M.Hakansson, S.Genheden, K.Modig, H.Leffler, U.Ryde, U.Nilsson, M.Akke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.800, 57.690, 62.410, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 19.3

The binding sites of Chlorine atom in the Human Galectin-3 in Complex with A Benzamido-N-Acetyllactoseamine Inhibitor (pdb code 2xg3). 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 Human Galectin-3 in Complex with A Benzamido-N-Acetyllactoseamine Inhibitor, PDB code: 2xg3:

Chlorine binding site 1 out of 1 in the Human Galectin-3 in Complex with A Benzamido-N-Acetyllactoseamine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Galectin-3 in Complex with A Benzamido-N-Acetyllactoseamine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1252 b:28.9 occ:1.00 O A:HOH2066 3.1 18.4 1.0 N A:LYS226 3.2 11.2 1.0 O A:HOH2197 3.3 36.7 1.0 N A:LYS227 3.4 10.7 1.0 CG1 A:VAL225 3.7 14.8 1.0 CG A:LYS227 3.8 14.7 1.0 CB A:LYS227 3.9 12.3 1.0 CA A:LYS226 4.0 11.2 0.5 CD A:LYS227 4.0 17.7 1.0 CB A:LYS226 4.0 10.7 0.5 CA A:VAL225 4.0 11.3 1.0 C A:VAL225 4.0 11.0 1.0 NH1 A:ARG151 4.1 14.4 1.0 CA A:LYS226 4.1 12.2 0.5 C A:LYS226 4.2 11.2 1.0 CA A:LYS227 4.3 11.5 1.0 CZ A:ARG151 4.4 12.3 1.0 CB A:VAL225 4.5 11.5 1.0 CG A:LYS226 4.5 12.6 0.5 O A:HOH2054 4.5 14.2 1.0 NE A:ARG151 4.5 11.6 1.0 CB A:LYS226 4.6 11.8 0.5 O A:HOH2194 4.6 20.3 1.0 CD A:ARG151 4.7 11.3 1.0 CE A:LYS227 4.8 23.3 1.0 NH2 A:ARG151 5.0 15.2 1.0

C.Diehl, O.Engstrom, T.Delaine, M.Hakansson, S.Genheden, K.Modig, H.Leffler, U.Ryde, U.J.Nilsson, M.Akke. Protein Flexibility and Conformational Entropy in Ligand Design Targeting the Carbohydrate Recognition Domain of Galectin-3. J. Am. Chem. Soc. V. 132 14577 2010.
ISSN: ESSN 1520-5126
PubMed: 20873837
DOI: 10.1021/JA105852Y