Fluorine in PDB 6rzh: Galectin-3C in Complex with Para-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative

The structure of Galectin-3C in Complex with Para-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative, PDB code: 6rzh 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)	31.29 / 0.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.159, 57.880, 62.456, 90.00, 90.00, 90.00
R / Rfree (%)	13.2 / 14.4

The structure of Galectin-3C in Complex with Para-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Galectin-3C in Complex with Para-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative (pdb code 6rzh). 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 Para-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative, PDB code: 6rzh:

Fluorine binding site 1 out of 1 in the Galectin-3C in Complex with Para-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative


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 Para-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:14.6 occ:1.00 F34 A:KOQ301 0.0 14.6 1.0 C21 A:KOQ301 1.3 12.6 1.0 C22 A:KOQ301 2.3 14.6 1.0 C20 A:KOQ301 2.3 11.5 1.0 H221 A:KOQ301 2.5 17.5 1.0 H201 A:KOQ301 2.5 13.8 1.0 HG A:SER237 2.6 13.0 0.3 HA3 A:GLY238 2.8 11.3 1.0 HA2 A:GLY238 2.8 11.3 1.0 HG3 A:ARG144 2.9 14.9 1.0 CA A:GLY238 3.1 9.4 1.0 HB3 A:SER237 3.1 13.5 0.7 HB2 A:SER237 3.1 13.5 0.7 N A:GLY238 3.2 9.6 1.0 OG A:SER237 3.3 10.8 0.3 C A:SER237 3.4 9.1 1.0 HB2 A:SER237 3.4 14.4 0.3 HE A:ARG144 3.5 22.1 1.0 CB A:SER237 3.5 11.2 0.7 O A:SER237 3.6 9.2 1.0 C19 A:KOQ301 3.6 11.2 1.0 NE A:ARG144 3.6 18.4 1.0 C23 A:KOQ301 3.6 14.1 1.0 H A:GLY238 3.6 11.5 1.0 HA A:ILE145 3.6 10.3 1.0 H A:ALA146 3.6 10.2 1.0 CG A:ARG144 3.7 12.4 1.0 HB3 A:ALA146 3.8 12.8 1.0 CB A:SER237 3.8 12.0 0.3 HD2 A:ARG144 3.8 18.1 1.0 N A:ALA146 3.9 8.5 1.0 CD A:ARG144 3.9 15.1 1.0 HB2 A:ALA146 4.0 12.8 1.0 CZ A:ARG144 4.0 21.7 1.0 C A:ILE145 4.1 8.0 1.0 CA A:SER237 4.1 9.9 0.7 C18 A:KOQ301 4.1 11.1 1.0 CA A:ILE145 4.2 8.6 1.0 CA A:SER237 4.2 10.1 0.3 CB A:ALA146 4.3 10.7 1.0 HH21 A:ARG144 4.3 29.2 1.0 O A:ARG144 4.3 9.9 1.0 H191 A:KOQ301 4.3 13.4 1.0 HG2 A:ARG144 4.3 14.9 1.0 H231 A:KOQ301 4.3 16.9 1.0 HB2 A:ARG144 4.3 13.6 1.0 NH2 A:ARG144 4.4 24.4 1.0 N A:ILE145 4.4 8.8 1.0 C A:ARG144 4.4 8.8 1.0 C A:GLY238 4.5 8.8 1.0 CB A:ARG144 4.6 11.3 1.0 O A:HOH584 4.6 45.3 1.0 HB3 A:SER237 4.7 14.4 0.3 CA A:ALA146 4.7 8.5 1.0 HA A:SER237 4.7 11.8 0.7 NH1 A:ARG144 4.7 22.4 1.0 H A:ASP239 4.7 10.9 1.0 O A:ILE145 4.8 8.2 1.0 O A:HOH533 4.8 22.5 1.0 OG A:SER237 4.8 13.2 0.7 O A:HOH436 4.8 31.6 1.0 HG A:SER237 4.8 15.8 0.7 HH11 A:ARG144 4.8 26.9 1.0 HA A:SER237 4.8 12.2 0.3 H A:ILE145 4.9 10.6 1.0 HD3 A:ARG144 4.9 18.1 1.0 HH22 A:ARG144 4.9 29.2 1.0 H A:SER237 5.0 11.2 0.3 H A:SER237 5.0 11.2 0.7

J.Wallerstein, R.Kumar, M.M.Ignjatovic, M.Olsson, K.Peterson, H.Leffler, U.J.Nilsson, D.T.Logan, U.Ryde, M.Akke. Effects of Variable Fluorine Interactions on Conformational Entropy and Solvation Entropy in Protein Ligand Binding To Be Published.