Chlorine 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
Fluorine	(F)	3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Galectin-3C in Complex with A Galactose Derivative, PDB code: 7zqx:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine 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 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:Cl2403 b:43.6 occ:1.00 O A:HOH2578 3.1 25.6 1.0 O A:HOH2685 3.2 37.9 1.0 N A:TYR247 3.2 9.9 1.0 CB A:SER246 3.5 14.4 1.0 CA A:SER246 3.5 10.9 1.0 O A:TYR247 3.6 11.5 1.0 CE1 A:TYR247 3.9 12.1 1.0 C A:SER246 3.9 9.7 1.0 CZ A:TYR247 3.9 11.8 1.0 CD1 A:TYR247 3.9 11.8 1.0 CE2 A:TYR247 3.9 12.6 1.0 CG A:TYR247 3.9 10.4 1.0 CD2 A:TYR247 3.9 11.2 1.0 CA A:TYR247 4.2 10.2 1.0 C A:TYR247 4.3 10.4 1.0 OH A:TYR247 4.5 14.5 1.0 O A:HOH2672 4.6 34.8 1.0 O A:HOH2738 4.6 30.0 1.0 CB A:TYR247 4.7 11.1 1.0 OG A:SER246 4.7 17.3 1.0 O A:ALA245 4.8 12.0 1.0 N A:SER246 4.9 10.5 1.0

Chlorine 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 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:Cl2404 b:20.7 occ:0.80 NE A:ARG183 2.7 23.3 0.5 O A:HOH2588 2.8 15.9 1.0 NH2 A:ARG183 3.1 47.9 0.5 CZ A:ARG183 3.2 30.9 0.5 CD A:ARG183 3.6 19.4 0.5 CG A:ARG183 3.6 15.1 0.5 CG A:ARG183 4.0 22.0 0.5 O A:HOH2712 4.0 34.8 1.0 CD A:ARG183 4.2 22.8 0.5 NH1 A:ARG183 4.2 31.5 0.5 O A:GLU184 4.6 12.4 1.0 O A:HOH2648 4.9 16.7 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl2405 b:17.8 occ:0.80 O A:HOH2714 3.1 13.2 1.0 O A:HOH2652 3.2 21.6 1.0 N A:LYS226 3.3 8.1 1.0 N A:LYS227 3.5 7.8 1.0 CG A:LYS227 3.7 9.9 0.9 CD A:LYS227 3.8 12.8 0.9 CG1 A:VAL225 3.9 9.5 1.0 CD A:LYS227 4.0 10.4 0.1 CB A:LYS226 4.0 11.0 0.6 CB A:LYS227 4.0 9.0 0.9 CA A:LYS226 4.0 9.7 0.6 CA A:VAL225 4.1 7.7 1.0 C A:VAL225 4.1 8.3 1.0 CA A:LYS226 4.2 8.1 0.4 C A:LYS226 4.3 7.9 1.0 CE A:LYS227 4.3 13.4 0.9 NH1 A:ARG151 4.4 10.3 1.0 CA A:LYS227 4.4 7.0 0.9 CG A:LYS226 4.5 11.6 0.6 CZ A:ARG151 4.5 9.1 1.0 CB A:VAL225 4.5 8.3 1.0 O A:HOH2609 4.6 14.7 1.0 CB A:LYS226 4.6 6.6 0.4 NE A:ARG151 4.7 8.9 1.0 O A:HOH2565 4.7 10.2 1.0 CE A:LYS227 4.9 9.3 0.1 O A:HOH2722 4.9 35.9 1.0 CD A:ARG151 4.9 8.6 1.0 NZ A:LYS227 4.9 15.1 0.9

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