Chlorine in PDB 1kjl: High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac

The structure of High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac, PDB code: 1kjl was solved by P.Sorme, P.Arnoux, B.Kahl-Knutsson, H.Leffler, J.M.Rini, U.J.Nilsson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.600, 58.400, 64.000, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.7

The structure of High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Chlorine atom in the High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac (pdb code 1kjl). 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 High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac, PDB code: 1kjl:

Chlorine binding site 1 out of 1 in the High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution X-Ray Structure of Human Galectin-3 in Complex with Lacnac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:9.2 occ:1.00 O A:HOH696 3.2 14.7 1.0 N A:LYS226 3.3 9.7 1.0 O A:HOH621 3.3 16.3 1.0 N A:LYS227 3.7 9.1 1.0 CG A:LYS227 3.9 10.8 1.0 CD A:LYS227 3.9 12.5 1.0 CA A:LYS226 4.1 10.7 1.0 CG1 A:VAL225 4.1 10.8 1.0 C A:VAL225 4.1 10.5 1.0 CA A:VAL225 4.1 10.5 1.0 CB A:LYS227 4.2 8.3 1.0 CB A:LYS226 4.3 13.6 1.0 C A:LYS226 4.4 10.2 1.0 CE A:LYS227 4.4 13.8 1.0 CA A:LYS227 4.6 8.8 1.0 NH1 A:ARG151 4.6 12.1 1.0 O A:HOH619 4.7 20.6 1.0 CB A:VAL225 4.7 10.3 1.0 CZ A:ARG151 4.8 11.6 1.0 O A:HOH610 4.8 13.6 1.0 O A:ARG224 4.9 11.9 1.0 NE A:ARG151 5.0 11.0 1.0 CG A:LYS226 5.0 15.2 1.0

P.Sorme, P.Arnoux, B.Kahl-Knutsson, H.Leffler, J.M.Rini, U.J.Nilsson. Structural and Thermodynamic Studies on Cation-Pi Interactions in Lectin-Ligand Complexes: High-Affinity Galectin-3 Inhibitors Through Fine-Tuning of An Arginine-Arene Interaction. J.Am.Chem.Soc. V. 127 1737 2005.
ISSN: ISSN 0002-7863
PubMed: 15701008
DOI: 10.1021/JA043475P