Fluorine in PDB 6qlu: Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8, PDB code: 6qlu was solved by R.Kumar, K.Peterson, U.J.Nilsson, D.T.Logan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.61 / 1.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.906, 57.682, 62.895, 90.00, 90.00, 90.00
R / Rfree (%)	12.4 / 14.9

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8 (pdb code 6qlu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8, PDB code: 6qlu:

Fluorine binding site 1 out of 1 in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:13.1 occ:1.00 F30 A:J62301 0.0 13.1 1.0 C23 A:J62301 1.4 10.0 1.0 H313 A:J62301 2.3 17.7 1.0 C22 A:J62301 2.4 10.2 1.0 C24 A:J62301 2.4 11.2 1.0 H221 A:J62301 2.6 12.2 1.0 HA2 A:GLY238 2.6 8.2 1.0 HA3 A:GLY238 2.6 8.2 1.0 HG3 A:ARG144 2.7 12.7 1.0 C31 A:J62301 2.8 14.8 1.0 CA A:GLY238 3.0 6.9 1.0 N A:GLY238 3.3 6.3 1.0 HB3 A:SER237 3.4 9.1 0.5 HB2 A:SER237 3.4 9.1 0.5 H312 A:J62301 3.5 17.7 1.0 C A:SER237 3.5 5.8 1.0 CG A:ARG144 3.6 10.6 1.0 HE A:ARG144 3.6 18.6 1.0 HA A:ILE145 3.6 7.3 1.0 H311 A:J62301 3.6 17.7 1.0 C21 A:J62301 3.6 8.4 1.0 C25 A:J62301 3.6 10.5 1.0 OG A:SER237 3.6 7.6 0.6 HD2 A:ARG144 3.6 14.5 1.0 O A:SER237 3.7 6.3 1.0 H A:GLY238 3.7 7.6 1.0 NE A:ARG144 3.7 15.5 1.0 H A:ALA146 3.8 6.5 1.0 CB A:SER237 3.8 7.5 0.5 CD A:ARG144 3.8 12.1 1.0 HB2 A:SER237 3.8 9.9 0.6 HB3 A:ALA146 3.9 8.4 1.0 N A:ALA146 4.0 5.5 1.0 O A:ARG144 4.0 7.7 1.0 HB2 A:ALA146 4.1 8.4 1.0 C A:ILE145 4.1 5.2 1.0 O A:HOH424 4.1 26.6 1.0 CA A:ILE145 4.1 6.1 1.0 C20 A:J62301 4.1 8.2 1.0 HG2 A:ARG144 4.2 12.7 1.0 C A:ARG144 4.2 7.1 1.0 CB A:SER237 4.2 8.3 0.6 HB2 A:ARG144 4.2 10.0 1.0 HG A:SER237 4.2 9.2 0.6 N A:ILE145 4.2 6.1 1.0 CZ A:ARG144 4.3 19.6 1.0 CB A:ALA146 4.4 7.0 1.0 C A:GLY238 4.4 6.0 1.0 CA A:SER237 4.4 6.0 0.5 CB A:ARG144 4.4 8.3 1.0 H211 A:J62301 4.5 10.1 1.0 CA A:SER237 4.5 6.8 0.6 H251 A:J62301 4.5 12.7 1.0 H A:ASP239 4.5 7.5 1.0 HH11 A:ARG144 4.6 26.5 1.0 O A:ILE145 4.7 5.5 1.0 O A:HOH562 4.7 39.3 1.0 NH1 A:ARG144 4.7 22.1 1.0 H A:ILE145 4.8 7.4 1.0 CA A:ALA146 4.8 5.9 1.0 HD3 A:ARG144 4.8 14.5 1.0 N A:ASP239 4.8 6.2 1.0 O A:HOH528 4.8 16.9 1.0 O A:HOH606 4.9 28.1 0.4 CA A:ARG144 5.0 6.7 1.0 NH2 A:ARG144 5.0 21.4 1.0

R.Kumar, M.M.Ignjatovic, K.Peterson, M.Olsson, H.Leffler, U.Ryde, U.J.Nilsson, D.T.Logan. Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight Into Solvation Effects and Multipolar Interactions. Chemmedchem V. 14 1528 2019.
ISSN: ESSN 1860-7187
PubMed: 31246331
DOI: 10.1002/CMDC.201900293