Fluorine in PDB 7zqx: Human Galectin-3C in Complex with A Galactose Derivative

The structure of Human Galectin-3C in Complex with A Galactose Derivative, PDB code: 7zqx was solved by F.Zetterberg, U.J.Nilsson, M.Hakansson, D.T.Logan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.06 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.404, 58.088, 62.575, 90, 90, 90
R / Rfree (%)	10.9 / 12.9

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

Bromine	(Br)	1 atom
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine atom in the Human Galectin-3C in Complex with A Galactose Derivative (pdb code 7zqx). 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: 7zqx:
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:F2406 b:11.5 occ:1.00 F2 A:JU02406 0.0 11.5 1.0 C12 A:JU02406 1.4 10.1 1.0 C11 A:JU02406 2.3 11.5 1.0 C13 A:JU02406 2.4 9.4 1.0 F1 A:JU02406 2.7 13.8 1.0 C A:ILE145 3.0 7.3 1.0 CG A:ARG144 3.3 11.2 1.0 O A:ILE145 3.3 7.6 1.0 N A:ALA146 3.3 7.7 1.0 N A:ILE145 3.3 8.0 1.0 CB A:ARG144 3.4 10.2 1.0 CB A:ALA146 3.5 8.8 1.0 CA A:ILE145 3.5 8.1 1.0 CD A:ARG144 3.6 12.4 1.0 C10 A:JU02406 3.6 13.2 1.0 C A:ARG144 3.6 8.4 1.0 C8 A:JU02406 3.6 10.5 1.0 ND2 A:ASN160 3.6 9.2 1.0 CA A:ALA146 3.9 7.8 1.0 O A:ARG144 4.1 9.3 1.0 NE A:ARG144 4.1 14.0 1.0 C9 A:JU02406 4.1 13.3 1.0 CA A:ARG144 4.1 8.8 1.0 O A:SER237 4.4 8.6 0.8 CA A:GLY238 4.5 8.8 1.0 O A:SER237 4.5 8.1 0.2 OG A:SER237 4.5 9.8 0.8 F A:JU02406 4.6 17.0 1.0 CZ A:ARG144 4.7 16.0 1.0 C A:SER237 4.7 8.1 0.2 S A:SCN2402 4.7 18.9 1.0 C A:SER237 4.8 8.1 0.8 CG A:ASN160 4.8 8.2 1.0 C7 A:JU02406 4.8 10.7 1.0 N A:GLY238 4.8 8.7 1.0 C A:SCN2402 4.9 19.2 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:F2406 b:13.8 occ:1.00 F1 A:JU02406 0.0 13.8 1.0 C11 A:JU02406 1.4 11.5 1.0 C10 A:JU02406 2.4 13.2 1.0 C12 A:JU02406 2.4 10.1 1.0 F A:JU02406 2.7 17.0 1.0 F2 A:JU02406 2.7 11.5 1.0 N A:GLY238 3.0 8.7 1.0 CA A:GLY238 3.0 8.8 1.0 OG A:SER237 3.3 9.8 0.8 C A:SER237 3.4 8.1 0.2 CB A:SER237 3.4 9.0 0.2 C A:SER237 3.4 8.1 0.8 O A:HOH2605 3.5 26.4 1.0 NE A:ARG144 3.5 14.0 1.0 CB A:SER237 3.6 9.7 0.8 C13 A:JU02406 3.6 9.4 1.0 C9 A:JU02406 3.6 13.3 1.0 O A:SER237 3.8 8.6 0.8 CZ A:ARG144 3.8 16.0 1.0 O A:SER237 3.9 8.1 0.2 NH2 A:ARG144 3.9 20.6 1.0 CA A:SER237 4.0 8.3 0.2 CG A:ARG144 4.0 11.2 1.0 CD A:ARG144 4.1 12.4 1.0 CA A:SER237 4.1 8.2 0.8 C8 A:JU02406 4.1 10.5 1.0 O A:HOH2674 4.2 12.2 1.0 O A:HOH2529 4.5 24.9 1.0 C A:GLY238 4.5 8.4 1.0 N A:ALA146 4.5 7.7 1.0 O A:HOH2606 4.5 17.0 1.0 OG A:SER237 4.6 11.0 0.2 NH1 A:ARG144 4.6 18.9 1.0 CB A:ALA146 4.6 8.8 1.0 O A:ARG144 4.7 9.3 1.0 C A:ILE145 4.8 7.3 1.0 CA A:ILE145 4.9 8.1 1.0 O A:HOH2727 4.9 27.4 1.0 C A:ARG144 5.0 8.4 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:F2406 b:17.0 occ:1.00 F A:JU02406 0.0 17.0 1.0 C10 A:JU02406 1.3 13.2 1.0 C11 A:JU02406 2.3 11.5 1.0 C9 A:JU02406 2.4 13.3 1.0 F1 A:JU02406 2.7 13.8 1.0 O A:HOH2606 3.1 17.0 1.0 NH2 A:ARG144 3.3 20.6 1.0 O A:HOH2727 3.3 27.4 1.0 C12 A:JU02406 3.5 10.1 1.0 C8 A:JU02406 3.6 10.5 1.0 OG A:SER237 3.6 9.8 0.8 CZ A:ARG144 3.7 16.0 1.0 CB A:SER237 3.8 9.0 0.2 O A:HOH2605 3.9 26.4 1.0 CB A:SER237 3.9 9.7 0.8 O A:HOH2561 4.0 34.3 1.0 C13 A:JU02406 4.1 9.4 1.0 NH1 A:ARG144 4.1 18.9 1.0 OG A:SER237 4.3 11.0 0.2 O A:HOH2638 4.3 40.4 1.0 NE A:ARG144 4.3 14.0 1.0 O A:HOH2674 4.3 12.2 1.0 F2 A:JU02406 4.6 11.5 1.0 C7 A:JU02406 4.8 10.7 1.0 N A:GLY238 4.9 8.7 1.0

F.R.Zetterberg, A.Mackinnon, T.Brimert, L.Gravelle, R.E.Johnsson, B.Kahl-Knutson, H.Leffler, U.J.Nilsson, A.Pedersen, K.Peterson, J.A.Roper, H.Schambye, R.J.Slack, S.Tantawi. Discovery and Optimization of the First Highly Effective and Orally Available Galectin-3 Inhibitors For Treatment of Fibrotic Disease. J.Med.Chem. V. 65 12626 2022.
ISSN: ISSN 0022-2623
PubMed: 36154172
DOI: 10.1021/ACS.JMEDCHEM.2C00660