Fluorine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Galectin-3C in Complex with A Galactose Derivative, PDB code: 6eol:
Jump to Fluorine binding site number: 1; 2; 3;

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F303 b:27.1 occ:1.00 F2 A:BKH303 0.0 27.1 1.0 C13 A:BKH303 1.3 25.2 1.0 C12 A:BKH303 2.3 21.0 1.0 C10 A:BKH303 2.4 23.5 1.0 F1 A:BKH303 2.6 24.6 1.0 O A:HOH447 3.0 32.0 1.0 NH2 A:ARG144 3.3 31.7 1.0 O A:HOH605 3.4 43.4 1.0 C11 A:BKH303 3.6 18.4 1.0 C8 A:BKH303 3.6 21.4 1.0 CZ A:ARG144 3.6 37.5 1.0 O A:HOH469 3.7 36.4 1.0 OG A:SER237 3.8 20.8 1.0 O A:HOH540 3.9 47.1 1.0 NH1 A:ARG144 4.0 27.8 1.0 CB A:SER237 4.1 16.3 1.0 C9 A:BKH303 4.1 18.3 1.0 NE A:ARG144 4.2 24.0 1.0 O A:HOH583 4.4 44.5 1.0 O A:HOH539 4.5 19.4 1.0 F A:BKH303 4.7 19.0 1.0 C7 A:BKH303 4.8 20.3 1.0 O A:HOH411 4.9 23.6 1.0 N A:GLY238 5.0 16.7 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F303 b:24.6 occ:1.00 F1 A:BKH303 0.0 24.6 1.0 C12 A:BKH303 1.3 21.0 1.0 C13 A:BKH303 2.3 25.2 1.0 C11 A:BKH303 2.4 18.4 1.0 F2 A:BKH303 2.6 27.1 1.0 F A:BKH303 2.8 19.0 1.0 N A:GLY238 3.1 16.7 1.0 CA A:GLY238 3.1 16.8 1.0 O A:HOH469 3.3 36.4 1.0 OG A:SER237 3.3 20.8 1.0 NE A:ARG144 3.5 24.0 1.0 C A:SER237 3.5 18.1 1.0 C10 A:BKH303 3.6 23.5 1.0 CB A:SER237 3.6 16.3 1.0 C9 A:BKH303 3.6 18.3 1.0 CZ A:ARG144 3.8 37.5 1.0 O A:SER237 3.9 15.9 1.0 NH2 A:ARG144 4.0 31.7 1.0 CD A:ARG144 4.0 22.8 1.0 CG A:ARG144 4.1 16.9 1.0 C8 A:BKH303 4.1 21.4 1.0 CA A:SER237 4.2 14.0 1.0 O A:HOH539 4.2 19.4 1.0 O A:HOH447 4.4 32.0 1.0 NH1 A:ARG144 4.5 27.8 1.0 C A:GLY238 4.6 16.6 1.0 CB A:ALA146 4.6 14.2 1.0 O A:HOH414 4.6 34.9 1.0 N A:ALA146 4.6 12.9 1.0 O A:ARG144 4.8 15.3 1.0 O A:HOH605 4.8 43.4 1.0 C A:ILE145 4.9 14.4 1.0 CA A:ILE145 5.0 12.6 1.0 CB A:ARG144 5.0 13.9 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Galectin-3C in Complex with A Galactose Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:19.0 occ:1.00 F A:BKH303 0.0 19.0 1.0 C11 A:BKH303 1.4 18.4 1.0 C12 A:BKH303 2.4 21.0 1.0 C9 A:BKH303 2.4 18.3 1.0 F1 A:BKH303 2.8 24.6 1.0 C A:ILE145 3.0 14.4 1.0 O A:ILE145 3.2 13.4 1.0 CB A:ARG144 3.3 13.9 1.0 N A:ILE145 3.3 14.0 1.0 CG A:ARG144 3.4 16.9 1.0 CB A:ALA146 3.4 14.2 1.0 N A:ALA146 3.4 12.9 1.0 ND2 A:ASN160 3.5 14.9 1.0 CA A:ILE145 3.5 12.6 1.0 CD A:ARG144 3.6 22.8 1.0 C13 A:BKH303 3.6 25.2 1.0 C8 A:BKH303 3.6 21.4 1.0 C A:ARG144 3.6 15.6 1.0 CA A:ALA146 3.9 12.7 1.0 O A:ARG144 4.1 15.3 1.0 NE A:ARG144 4.1 24.0 1.0 C10 A:BKH303 4.1 23.5 1.0 CA A:ARG144 4.1 13.5 1.0 CA A:GLY238 4.5 16.8 1.0 O A:SER237 4.5 15.9 1.0 OG A:SER237 4.6 20.8 1.0 S A:SCN302 4.6 28.1 1.0 CG A:ASN160 4.7 15.6 1.0 F2 A:BKH303 4.7 27.1 1.0 CZ A:ARG144 4.8 37.5 1.0 C A:SER237 4.8 18.1 1.0 C7 A:BKH303 4.9 20.3 1.0 N A:GLY238 4.9 16.7 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