Fluorine in PDB 6qlo: Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1

The structure of Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1, PDB code: 6qlo 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)	42.55 / 1.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.392, 57.790, 62.858, 90.00, 90.00, 90.00
R / Rfree (%)	13.3 / 15.4

The structure of Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1 (pdb code 6qlo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1, PDB code: 6qlo:
Jump to Fluorine binding site number: 1; 2;

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


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 Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:14.1 occ:1.00 F23 A:J5E301 0.0 14.1 1.0 C22 A:J5E301 1.3 12.8 1.0 C21 A:J5E301 2.3 12.7 1.0 C24 A:J5E301 2.3 15.1 1.0 H211 A:J5E301 2.5 15.2 1.0 HG3 A:ARG144 2.6 16.6 1.0 HB2 A:ARG144 2.7 14.3 1.0 F25 A:J5E301 2.7 17.2 1.0 HB2 A:ALA146 2.8 12.0 1.0 HD2 A:ARG144 3.0 21.2 1.0 C A:ILE145 3.1 7.7 1.0 CG A:ARG144 3.2 13.8 1.0 O A:ILE145 3.2 8.1 1.0 HD22 A:ASN160 3.3 11.2 1.0 N A:ILE145 3.3 8.9 1.0 CB A:ARG144 3.3 11.9 1.0 HD21 A:ASN160 3.3 11.2 1.0 N A:ALA146 3.4 8.2 1.0 HA A:ILE145 3.5 10.4 1.0 CA A:ILE145 3.5 8.7 1.0 CD A:ARG144 3.5 17.7 1.0 H A:ILE145 3.5 10.7 1.0 CB A:ALA146 3.5 10.0 1.0 C20 A:J5E301 3.6 12.5 1.0 HB3 A:ALA146 3.6 12.0 1.0 C26 A:J5E301 3.6 15.4 1.0 ND2 A:ASN160 3.6 9.3 1.0 C A:ARG144 3.6 9.6 1.0 H A:ALA146 3.6 9.8 1.0 HA3 A:GLY238 3.8 12.0 1.0 NE A:ARG144 4.0 22.8 1.0 CA A:ALA146 4.0 8.1 1.0 C27 A:J5E301 4.0 15.2 1.0 O A:ARG144 4.0 10.3 1.0 CA A:ARG144 4.1 9.5 1.0 HG2 A:ARG144 4.1 16.6 1.0 HB3 A:ARG144 4.1 14.3 1.0 HE A:ARG144 4.2 27.4 1.0 HA A:ALA146 4.3 9.8 1.0 HA2 A:GLY238 4.4 12.0 1.0 HB1 A:ALA146 4.4 12.0 1.0 HD3 A:ARG144 4.4 21.2 1.0 HB2 A:SER237 4.4 15.8 0.8 H261 A:J5E301 4.5 18.5 1.0 HA A:ARG144 4.5 11.4 1.0 CA A:GLY238 4.5 10.0 1.0 O A:SER237 4.5 9.2 1.0 OG A:SER237 4.6 7.3 0.2 CL A:CL302 4.6 24.9 1.0 CZ A:ARG144 4.6 26.2 1.0 HH21 A:ARG144 4.7 33.3 1.0 CG A:ASN160 4.7 8.7 1.0 C19 A:J5E301 4.7 13.4 1.0 C A:SER237 4.9 9.4 1.0 HG A:SER237 4.9 8.8 0.2 NH2 A:ARG144 4.9 27.7 1.0 N A:GLY238 5.0 9.8 1.0 H181 A:J5E301 5.0 14.7 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:17.2 occ:1.00 F25 A:J5E301 0.0 17.2 1.0 C24 A:J5E301 1.3 15.1 1.0 C26 A:J5E301 2.3 15.4 1.0 C22 A:J5E301 2.4 12.8 1.0 HA2 A:GLY238 2.5 12.0 1.0 H261 A:J5E301 2.6 18.5 1.0 F23 A:J5E301 2.7 14.1 1.0 HA3 A:GLY238 2.9 12.0 1.0 HB3 A:SER237 2.9 15.8 0.8 CA A:GLY238 3.0 10.0 1.0 N A:GLY238 3.0 9.8 1.0 HB2 A:SER237 3.1 10.8 0.2 HB2 A:SER237 3.1 15.8 0.8 HG3 A:ARG144 3.2 16.6 1.0 OG A:SER237 3.3 7.3 0.2 H A:GLY238 3.3 11.7 1.0 HE A:ARG144 3.4 27.4 1.0 CB A:SER237 3.4 13.2 0.8 C A:SER237 3.4 9.4 1.0 NE A:ARG144 3.6 22.8 1.0 C27 A:J5E301 3.6 15.2 1.0 CB A:SER237 3.6 9.0 0.2 C21 A:J5E301 3.6 12.7 1.0 O A:SER237 3.8 9.2 1.0 HH11 A:ARG144 3.9 32.7 1.0 CZ A:ARG144 3.9 26.2 1.0 HG A:SER237 4.0 8.8 0.2 HD2 A:ARG144 4.0 21.2 1.0 CG A:ARG144 4.0 13.8 1.0 NH1 A:ARG144 4.1 27.3 1.0 CA A:SER237 4.1 9.5 0.8 HB3 A:ALA146 4.1 12.0 1.0 O A:HOH413 4.1 33.2 1.0 CD A:ARG144 4.1 17.7 1.0 CA A:SER237 4.1 9.0 0.2 C20 A:J5E301 4.1 12.5 1.0 H A:ALA146 4.1 9.8 1.0 HA A:ILE145 4.2 10.4 1.0 O A:HOH501 4.2 21.1 1.0 HB2 A:ALA146 4.4 12.0 1.0 O A:HOH562 4.4 37.8 1.0 C A:GLY238 4.4 9.2 1.0 N A:ALA146 4.4 8.2 1.0 H211 A:J5E301 4.4 15.2 1.0 H271 A:J5E301 4.5 18.2 1.0 HB3 A:SER237 4.5 10.8 0.2 HG2 A:ARG144 4.5 16.6 1.0 O A:ARG144 4.6 10.3 1.0 OG A:SER237 4.6 13.2 0.8 HA A:SER237 4.6 11.4 0.8 HG A:SER237 4.6 15.8 0.8 HH12 A:ARG144 4.6 32.7 1.0 CB A:ALA146 4.7 10.0 1.0 HA A:SER237 4.7 10.8 0.2 NH2 A:ARG144 4.7 27.7 1.0 C A:ILE145 4.7 7.7 1.0 HB2 A:ARG144 4.8 14.3 1.0 CA A:ILE145 4.8 8.7 1.0 H A:ASP239 4.9 11.1 1.0 C A:ARG144 4.9 9.6 1.0 HH21 A:ARG144 4.9 33.3 1.0 CB A:ARG144 5.0 11.9 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