Chlorine in PDB 6eol: Human Galectin-3C in Complex with A Galactose Derivative

The structure of Human Galectin-3C in Complex with A Galactose Derivative, PDB code: 6eol was solved by M.Hakansson, U.J.Nilsson, F.Zetterberg, D.T.Logan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.13 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.152, 58.260, 62.797, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 21.8

The structure of Human Galectin-3C in Complex with A Galactose Derivative also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Human Galectin-3C in Complex with A Galactose Derivative (pdb code 6eol). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Galectin-3C in Complex with A Galactose Derivative, PDB code: 6eol:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Galectin-3C in Complex with A Galactose Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Galectin-3C in Complex with A Galactose Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:26.9 occ:1.00 CL1 A:BKH303 0.0 26.9 1.0 C19 A:BKH303 1.7 30.0 1.0 C18 A:BKH303 2.7 27.7 1.0 C14 A:BKH303 2.7 36.7 1.0 O A:GLY182 3.1 19.1 1.0 CL A:BKH303 3.2 45.6 1.0 ND2 A:ASN174 3.6 17.4 1.0 O3 A:BKH303 3.7 19.1 1.0 CG A:GLU184 3.8 17.7 1.0 CB A:TRP181 3.8 16.4 1.0 OE2 A:GLU184 3.9 19.7 1.0 C17 A:BKH303 4.0 31.2 1.0 C15 A:BKH303 4.0 36.1 1.0 CD A:GLU184 4.1 23.0 1.0 O A:HOH530 4.2 25.2 1.0 C A:GLY182 4.3 20.2 1.0 O A:TRP181 4.4 23.3 1.0 C A:TRP181 4.5 21.5 1.0 C16 A:BKH303 4.5 35.2 1.0 N A:GLY182 4.8 16.6 1.0 N A:GLU184 4.8 18.1 1.0 CA A:TRP181 4.8 16.1 1.0 CG A:TRP181 4.9 16.7 1.0 CG A:ASN174 4.9 22.1 1.0

Chlorine binding site 2 out of 2 in the Human Galectin-3C in Complex with A Galactose Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Galectin-3C in Complex with A Galactose Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:45.6 occ:1.00 CL A:BKH303 0.0 45.6 1.0 C14 A:BKH303 1.7 36.7 1.0 C15 A:BKH303 2.7 36.1 1.0 C19 A:BKH303 2.7 30.0 1.0 CL1 A:BKH303 3.2 26.9 1.0 C16 A:BKH303 4.0 35.2 1.0 C18 A:BKH303 4.0 27.7 1.0 O A:HOH530 4.0 25.2 1.0 CD A:GLU184 4.2 23.0 1.0 OE2 A:GLU184 4.3 19.7 1.0 OE1 A:GLU184 4.4 22.9 1.0 C17 A:BKH303 4.5 31.2 1.0 O A:HOH421 4.7 24.9 1.0 CG A:GLU184 4.7 17.7 1.0

F.R.Zetterberg, K.Peterson, R.E.Johnsson, T.Brimert, M.Hakansson, D.T.Logan, H.Leffler, U.J.Nilsson. Monosaccharide Derivatives with Low-Nanomolar Lectin Affinity and High Selectivity Based on Combined Fluorine-Amide, Phenyl-Arginine, Sulfur-Pi , and Halogen Bond Interactions. Chemmedchem V. 13 133 2018.
ISSN: ESSN 1860-7187
PubMed: 29194992
DOI: 10.1002/CMDC.201700744