Chlorine in PDB 1kjr: Crystal Structure of the Human Galectin-3 Crd in Complex with A 3'- Derivative of N-Acetyllactosamine

The structure of Crystal Structure of the Human Galectin-3 Crd in Complex with A 3'- Derivative of N-Acetyllactosamine, PDB code: 1kjr 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 / 1.55
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 (%)	18.2 / 21.2

The structure of Crystal Structure of the Human Galectin-3 Crd in Complex with A 3'- Derivative of N-Acetyllactosamine also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Human Galectin-3 Crd in Complex with A 3'- Derivative of N-Acetyllactosamine (pdb code 1kjr). 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 the Human Galectin-3 Crd in Complex with A 3'- Derivative of N-Acetyllactosamine, PDB code: 1kjr:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Human Galectin-3 Crd in Complex with A 3'- Derivative of N-Acetyllactosamine


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 the Human Galectin-3 Crd in Complex with A 3'- Derivative of N-Acetyllactosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:16.7 occ:1.00 O A:HOH711 3.0 15.2 1.0 N A:LYS226 3.2 11.8 1.0 O A:HOH626 3.2 18.5 1.0 N A:LYS227 3.5 11.4 1.0 CG A:LYS227 3.9 12.5 1.0 CA A:LYS226 3.9 13.0 1.0 CG1 A:VAL225 3.9 12.1 1.0 CB A:LYS226 3.9 14.8 1.0 CA A:VAL225 4.0 11.8 1.0 C A:VAL225 4.0 13.0 1.0 CD A:LYS227 4.1 13.3 1.0 CB A:LYS227 4.1 12.0 1.0 C A:LYS226 4.2 11.7 1.0 CG A:LYS226 4.3 18.2 1.0 NH1 A:ARG151 4.4 14.2 1.0 CA A:LYS227 4.4 11.0 1.0 CE A:LYS227 4.5 16.0 1.0 CB A:VAL225 4.6 11.5 1.0 O A:HOH624 4.6 18.9 1.0 CZ A:ARG151 4.6 13.4 1.0 O A:HOH612 4.7 11.1 1.0 NE A:ARG151 4.8 11.2 1.0 CD A:ARG151 5.0 11.8 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