Fluorine in PDB 6qlt: Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-7

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-7, PDB code: 6qlt 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)	31.54 / 1.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.835, 57.442, 63.076, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 17.1

The binding sites of Fluorine atom in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-7 (pdb code 6qlt). 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-7, PDB code: 6qlt:

Fluorine binding site 1 out of 1 in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-7


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-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:20.6 occ:1.00 F30 A:J5W302 0.0 20.6 1.0 C25 A:J5W302 1.3 16.5 1.0 C24 A:J5W302 2.3 16.4 1.0 C20 A:J5W302 2.3 15.6 1.0 H241 A:J5W302 2.5 19.7 1.0 H181 A:J5W302 2.6 16.9 1.0 HD21 A:ASN160 2.8 11.8 1.0 HB2 A:ALA146 2.8 13.3 1.0 C19 A:J5W302 2.8 15.5 1.0 C18 A:J5W302 2.9 14.1 1.0 ND2 A:ASN160 3.0 9.8 1.0 HD2 A:ARG144 3.0 31.9 1.0 O A:HOH496 3.2 28.4 1.0 HD22 A:ASN160 3.3 11.8 1.0 HB2 A:ARG144 3.5 16.9 1.0 CG A:ASN160 3.5 9.5 1.0 C21 A:J5W302 3.5 17.7 1.0 C23 A:J5W302 3.6 16.8 1.0 HE1 A:HIS158 3.7 10.5 1.0 O A:HOH405 3.7 38.0 1.0 CB A:ALA146 3.7 11.1 1.0 OD1 A:ASN160 3.7 11.5 1.0 CD A:ARG144 3.9 26.6 1.0 HB3 A:ALA146 3.9 13.3 1.0 HH21 A:ARG144 4.0 44.0 1.0 C22 A:J5W302 4.0 17.9 1.0 HB1 A:ALA146 4.1 13.3 1.0 N26 A:J5W302 4.1 17.5 1.0 HB2 A:ASN160 4.2 9.5 1.0 O A:ILE145 4.2 8.0 1.0 N17 A:J5W302 4.2 15.7 1.0 HG3 A:ARG144 4.3 24.2 1.0 CE1 A:HIS158 4.3 8.7 1.0 CB A:ARG144 4.3 14.1 1.0 NE2 A:HIS158 4.4 9.9 1.0 CG A:ARG144 4.4 20.2 1.0 HD3 A:ARG144 4.4 31.9 1.0 H211 A:J5W302 4.4 21.3 1.0 H231 A:J5W302 4.4 20.2 1.0 CB A:ASN160 4.5 7.9 1.0 NH2 A:ARG144 4.6 36.7 1.0 O15 A:J5W302 4.6 11.8 1.0 C A:ILE145 4.6 8.9 1.0 HB3 A:ARG144 4.6 16.9 1.0 CA A:ALA146 4.7 9.1 1.0 NE A:ARG144 4.7 32.0 1.0 O A:HOH412 4.8 30.4 1.0 N A:ALA146 4.8 7.9 1.0 N27 A:J5W302 4.8 18.9 1.0 HA A:ALA146 4.8 10.9 1.0 HA A:ASN160 5.0 8.1 1.0 H151 A:J5W302 5.0 14.2 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