Bromine 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:

Fluorine	(F)	3 atoms
Chlorine	(Cl)	3 atoms

The binding sites of Bromine 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 Bromine atom.
In total only one binding site of Bromine was determined in the Human Galectin-3C in Complex with A Galactose Derivative, PDB code: 7zqx:

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br2406 b:14.2 occ:1.00 BR A:JU02406 0.0 14.2 1.0 C17 A:JU02406 1.9 14.3 1.0 C16 A:JU02406 2.8 22.8 1.0 C18 A:JU02406 2.8 12.7 1.0 O A:GLY182 3.2 10.8 1.0 O A:HOH2647 3.7 28.1 1.0 ND2 A:ASN174 3.8 9.7 1.0 O2 A:JU02406 3.8 10.6 1.0 OE2 A:GLU184 3.9 12.1 1.0 CB A:TRP181 4.0 10.8 1.0 CG A:GLU184 4.0 10.9 1.0 O A:HOH2648 4.0 16.7 1.0 N3 A:JU02406 4.1 25.4 1.0 O A:HOH2713 4.1 24.9 1.0 CD A:GLU184 4.1 11.1 1.0 C14 A:JU02406 4.1 15.3 1.0 C A:GLY182 4.4 10.4 1.0 O A:TRP181 4.4 13.4 1.0 O A:HOH2750 4.4 35.9 1.0 C A:TRP181 4.5 10.7 1.0 O A:HOH2739 4.6 41.4 1.0 O A:HOH2537 4.6 24.8 1.0 C15 A:JU02406 4.6 21.6 1.0 N A:GLU184 4.9 10.6 1.0 N A:GLY182 4.9 9.9 1.0 CA A:TRP181 4.9 10.1 1.0 OE1 A:GLU184 5.0 13.5 1.0 CG A:TRP181 5.0 10.5 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