Fluorine in PDB 6qlr: Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 5

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 5, PDB code: 6qlr 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)	31.35 / 0.97
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.778, 57.822, 62.707, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 15.6

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 5 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 5 (pdb code 6qlr). 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 Fluoroaryltriazole Monothiogalactoside Derivative 5, PDB code: 6qlr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:14.2 occ:1.00 F23 A:J4N301 0.0 14.2 1.0 C22 A:J4N301 1.3 11.3 1.0 C21 A:J4N301 2.3 11.4 1.0 C24 A:J4N301 2.3 10.1 1.0 H211 A:J4N301 2.5 13.6 1.0 H241 A:J4N301 2.6 12.1 1.0 HB3 A:SER237 2.9 11.3 0.5 O A:HOH619 3.1 20.1 1.0 HB2 A:SER237 3.1 11.2 0.5 O A:HOH571 3.4 32.3 1.0 O A:HOH471 3.4 15.5 1.0 OG A:SER237 3.5 8.8 0.5 C25 A:J4N301 3.6 9.6 1.0 HB2 A:SER237 3.6 11.3 0.5 NH2 A:ARG144 3.6 27.2 1.0 C20 A:J4N301 3.6 10.0 1.0 CB A:SER237 3.6 9.4 0.5 HH21 A:ARG144 3.6 32.6 1.0 HH22 A:ARG144 3.6 32.6 1.0 CB A:SER237 3.7 9.3 0.5 O A:HOH617 3.8 20.3 1.0 CZ A:ARG144 4.0 25.2 1.0 C27 A:J4N301 4.1 9.5 1.0 OG A:SER237 4.1 9.2 0.5 HB3 A:SER237 4.2 11.2 0.5 O A:HOH525 4.3 16.3 1.0 HG A:SER237 4.3 10.5 0.5 H A:GLY238 4.4 9.4 1.0 NE A:ARG144 4.5 21.4 1.0 HE A:ARG144 4.5 25.7 1.0 NH1 A:ARG144 4.5 26.3 1.0 HH12 A:ARG144 4.6 31.6 1.0 O A:HOH572 4.6 42.5 1.0 HA2 A:GLY238 4.6 9.0 1.0 N A:GLY238 4.6 7.8 1.0 F26 A:J4N301 4.7 10.4 1.0 C19 A:J4N301 4.8 9.9 1.0 O A:HOH435 4.8 14.7 1.0 HG A:SER237 4.8 11.0 0.5 HB3 A:ALA146 4.9 8.8 1.0 CA A:SER237 4.9 7.7 0.5 O A:HOH500 4.9 30.6 0.5 C A:SER237 5.0 6.9 1.0 CA A:SER237 5.0 8.0 0.5

Fluorine binding site 2 out of 2 in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 5


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 Fluoroaryltriazole Monothiogalactoside Derivative 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:10.4 occ:1.00 F26 A:J4N301 0.0 10.4 1.0 C25 A:J4N301 1.3 9.6 1.0 C27 A:J4N301 2.3 9.5 1.0 C24 A:J4N301 2.3 10.1 1.0 H271 A:J4N301 2.5 11.4 1.0 HG3 A:ARG144 2.6 16.0 1.0 H241 A:J4N301 2.6 12.1 1.0 HB2 A:ARG144 2.7 12.0 1.0 HB2 A:ALA146 2.9 8.8 1.0 HD2 A:ARG144 3.0 20.2 1.0 C A:ILE145 3.0 6.3 1.0 CG A:ARG144 3.2 13.3 1.0 N A:ILE145 3.2 7.0 1.0 O A:ILE145 3.3 6.5 1.0 HA A:ILE145 3.3 8.2 1.0 HD22 A:ASN160 3.3 8.9 1.0 CB A:ARG144 3.3 10.0 1.0 N A:ALA146 3.3 6.5 1.0 CA A:ILE145 3.4 6.8 1.0 HD21 A:ASN160 3.4 8.9 1.0 H A:ILE145 3.5 8.4 1.0 C A:ARG144 3.5 7.2 1.0 CD A:ARG144 3.5 16.9 1.0 HB3 A:ALA146 3.6 8.8 1.0 C22 A:J4N301 3.6 11.3 1.0 H A:ALA146 3.6 7.8 1.0 HA3 A:GLY238 3.6 9.0 1.0 CB A:ALA146 3.6 7.3 1.0 C20 A:J4N301 3.6 10.0 1.0 ND2 A:ASN160 3.6 7.4 1.0 O A:ARG144 3.9 8.7 1.0 NE A:ARG144 3.9 21.4 1.0 CA A:ALA146 4.0 6.7 1.0 CA A:ARG144 4.0 7.2 1.0 C21 A:J4N301 4.1 11.4 1.0 HG2 A:ARG144 4.1 16.0 1.0 HE A:ARG144 4.1 25.7 1.0 HB3 A:ARG144 4.2 12.0 1.0 HA2 A:GLY238 4.2 9.0 1.0 CA A:GLY238 4.3 7.5 1.0 HA A:ALA146 4.3 8.0 1.0 HD3 A:ARG144 4.4 20.2 1.0 O A:SER237 4.4 7.5 1.0 HB1 A:ALA146 4.5 8.8 1.0 HA A:ARG144 4.5 8.7 1.0 HB2 A:SER237 4.5 11.3 0.5 CZ A:ARG144 4.6 25.2 1.0 OG A:SER237 4.7 8.8 0.5 F23 A:J4N301 4.7 14.2 1.0 HH11 A:ARG144 4.7 31.6 1.0 CL A:CL302 4.7 19.0 1.0 C A:SER237 4.7 6.9 1.0 N A:GLY238 4.8 7.8 1.0 C19 A:J4N301 4.8 9.9 1.0 CG A:ASN160 4.8 7.1 1.0 O A:HOH500 4.8 30.6 0.5 NH1 A:ARG144 4.9 26.3 1.0 HG A:SER237 4.9 10.5 0.5 CB A:ILE145 4.9 8.0 1.0 H181 A:J4N301 5.0 10.4 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