Fluorine in PDB 6qln: Galectin-3C in Complex with Fluoroaryl Triazole Monothiogalactoside Derivative 2

The structure of Galectin-3C in Complex with Fluoroaryl Triazole Monothiogalactoside Derivative 2, PDB code: 6qln 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)	31.40 / 1.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.912, 57.781, 62.797, 90.00, 90.00, 90.00
R / Rfree (%)	12.8 / 14.7

The binding sites of Fluorine atom in the Galectin-3C in Complex with Fluoroaryl Triazole Monothiogalactoside Derivative 2 (pdb code 6qln). 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 Fluoroaryl Triazole Monothiogalactoside Derivative 2, PDB code: 6qln:

Fluorine binding site 1 out of 1 in the Galectin-3C in Complex with Fluoroaryl Triazole Monothiogalactoside Derivative 2


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 Fluoroaryl Triazole Monothiogalactoside Derivative 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:10.6 occ:1.00 F23 A:J5Q301 0.0 10.6 1.0 C22 A:J5Q301 1.4 9.8 1.0 C24 A:J5Q301 2.3 10.6 1.0 C21 A:J5Q301 2.3 9.2 1.0 H211 A:J5Q301 2.5 11.1 1.0 HG3 A:ARG144 2.6 13.9 1.0 H241 A:J5Q301 2.6 12.8 1.0 HB2 A:ARG144 2.7 11.3 1.0 HB2 A:ALA146 2.9 8.4 1.0 C A:ILE145 3.0 5.8 1.0 HD2 A:ARG144 3.1 17.2 1.0 CG A:ARG144 3.2 11.6 1.0 N A:ILE145 3.2 6.4 1.0 O A:ILE145 3.3 6.0 1.0 N A:ALA146 3.3 6.0 1.0 CB A:ARG144 3.3 9.5 1.0 HA A:ILE145 3.3 7.9 1.0 HD21 A:ASN160 3.4 8.6 1.0 CA A:ILE145 3.4 6.6 1.0 HD22 A:ASN160 3.4 8.6 0.9 H A:ILE145 3.5 7.7 1.0 C A:ARG144 3.5 6.9 1.0 HB3 A:ALA146 3.5 8.4 1.0 H A:ALA146 3.6 7.2 1.0 CB A:ALA146 3.6 7.0 1.0 C25 A:J5Q301 3.6 11.3 1.0 CD A:ARG144 3.6 14.3 1.0 HA3 A:GLY238 3.6 8.6 1.0 C20 A:J5Q301 3.6 9.8 1.0 ND2 A:ASN160 3.7 7.2 1.0 O A:ARG144 3.9 8.0 1.0 CA A:ALA146 4.0 6.2 1.0 CA A:ARG144 4.0 7.3 1.0 C26 A:J5Q301 4.1 11.0 1.0 NE A:ARG144 4.1 17.1 1.0 HG2 A:ARG144 4.1 13.9 1.0 HB3 A:ARG144 4.2 11.3 1.0 HA2 A:GLY238 4.2 8.6 1.0 HE A:ARG144 4.3 20.5 1.0 CA A:GLY238 4.3 7.2 1.0 HA A:ALA146 4.3 7.4 1.0 O A:SER237 4.4 7.0 1.0 HB1 A:ALA146 4.4 8.4 1.0 HB2 A:SER237 4.4 10.3 0.6 H251 A:J5Q301 4.5 13.6 1.0 HD3 A:ARG144 4.5 17.2 1.0 HA A:ARG144 4.5 8.8 1.0 OG A:SER237 4.5 8.6 0.4 C A:SER237 4.7 7.0 1.0 N A:GLY238 4.7 7.4 1.0 CZ A:ARG144 4.7 19.1 1.0 HH11 A:ARG144 4.8 24.2 1.0 O A:HOH558 4.8 10.8 1.0 C19 A:J5Q301 4.8 9.6 1.0 CG A:ASN160 4.8 6.7 1.0 HG A:SER237 4.9 10.3 0.4 CB A:ILE145 4.9 8.0 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