Fluorine in PDB 6qlq: Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 4

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 4, PDB code: 6qlq 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)	28.74 / 1.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.120, 57.486, 62.668, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 18.3

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 4 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 4 (pdb code 6qlq). 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 4, PDB code: 6qlq:

Fluorine binding site 1 out of 1 in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:18.5 occ:1.00 F22 B:J4E302 0.0 18.5 1.0 C21 B:J4E302 1.3 15.1 1.0 C23 B:J4E302 2.4 16.3 1.0 C20 B:J4E302 2.4 13.5 1.0 HA2 B:GLY238 2.5 14.1 1.0 H231 B:J4E302 2.6 19.6 1.0 H201 B:J4E302 2.6 16.2 1.0 HA3 B:GLY238 2.7 14.1 1.0 HG3 B:ARG144 2.8 20.1 1.0 CA B:GLY238 2.9 11.7 1.0 N B:GLY238 3.1 12.2 1.0 HB2 B:SER237 3.2 17.2 1.0 HB3 B:SER237 3.3 17.2 1.0 C B:SER237 3.4 10.9 1.0 H B:GLY238 3.6 14.7 1.0 HA B:ILE145 3.6 12.3 1.0 O B:SER237 3.6 10.9 1.0 C24 B:J4E302 3.6 15.5 1.0 HD2 B:ARG144 3.6 27.4 1.0 C19 B:J4E302 3.6 13.0 1.0 CB B:SER237 3.6 14.3 1.0 CG B:ARG144 3.7 16.8 1.0 H B:ALA146 3.7 11.7 1.0 HB3 B:ALA146 3.8 12.5 1.0 HE B:ARG144 3.8 35.8 1.0 NE B:ARG144 3.8 29.9 1.0 CD B:ARG144 3.9 22.9 1.0 N B:ALA146 4.0 9.8 1.0 O B:HOH419 4.1 31.4 1.0 HB2 B:ALA146 4.1 12.5 1.0 C B:ILE145 4.1 9.0 1.0 O B:ARG144 4.2 12.1 1.0 CA B:ILE145 4.2 10.2 1.0 C18 B:J4E302 4.2 13.5 1.0 CA B:SER237 4.2 11.1 1.0 HB2 B:ARG144 4.2 15.8 1.0 HG2 B:ARG144 4.3 20.1 1.0 C B:ARG144 4.3 10.9 1.0 CZ B:ARG144 4.3 34.5 1.0 C B:GLY238 4.4 11.0 1.0 CB B:ALA146 4.4 10.4 1.0 N B:ILE145 4.4 10.1 1.0 H241 B:J4E302 4.5 18.6 1.0 H191 B:J4E302 4.5 15.6 1.0 CB B:ARG144 4.5 13.2 1.0 O B:HOH501 4.6 21.3 1.0 H B:ASP239 4.6 12.7 1.0 HA B:SER237 4.8 13.3 1.0 CA B:ALA146 4.8 9.6 1.0 O B:ILE145 4.8 8.6 1.0 N B:ASP239 4.8 10.5 1.0 HH11 B:ARG144 4.9 43.7 1.0 HH21 B:ARG144 4.9 43.4 1.0 NH1 B:ARG144 4.9 36.4 1.0 NH2 B:ARG144 4.9 36.2 1.0 HD3 B:ARG144 4.9 27.4 1.0 H B:ILE145 4.9 12.2 1.0 OG B:SER237 4.9 15.2 1.0 HG B:SER237 4.9 18.3 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