Fluorine in PDB 6qgf: Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer

The structure of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer, PDB code: 6qgf was solved by F.Manzoni, M.L.Verteramo, E.Oksanen, 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)	42.50 / 1.34
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.096, 58.037, 62.420, 90.00, 90.00, 90.00
R / Rfree (%)	12.4 / 15.8

The binding sites of Fluorine atom in the Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer (pdb code 6qgf). 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 A Pair of Enantiomeric Ligands: R Enantiomer, PDB code: 6qgf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer


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 A Pair of Enantiomeric Ligands: R Enantiomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:11.0 occ:1.00 F07 A:J0T301 0.0 11.0 1.0 C06 A:J0T301 1.3 9.9 1.0 C05 A:J0T301 2.3 12.1 1.0 C01 A:J0T301 2.4 10.1 1.0 HG3 A:ARG144 2.5 18.0 1.0 HB2 A:ALA146 2.8 8.9 1.0 HB2 A:ARG144 2.9 11.8 1.0 C A:ILE145 3.1 5.2 1.0 HD2 A:ARG144 3.1 25.9 1.0 CG A:ARG144 3.2 15.0 1.0 O A:ILE145 3.3 5.8 1.0 N A:ALA146 3.3 5.4 1.0 N A:ILE145 3.3 6.7 1.0 HD21 A:ASN160 3.4 9.6 1.0 HA A:ILE145 3.4 8.6 1.0 HB3 A:ALA146 3.4 8.9 1.0 HD22 A:ASN160 3.4 9.6 1.0 CB A:ALA146 3.4 7.4 1.0 CB A:ARG144 3.5 9.8 1.0 CA A:ILE145 3.5 7.2 1.0 CD A:ARG144 3.5 21.6 1.0 H A:ILE145 3.6 8.0 1.0 H A:ALA146 3.6 6.5 1.0 C04 A:J0T301 3.6 14.2 1.0 C A:ARG144 3.6 7.1 1.0 C02 A:J0T301 3.6 12.1 1.0 ND2 A:ASN160 3.6 8.0 1.0 HA3 A:GLY238 3.7 10.5 1.0 NE A:ARG144 3.9 28.3 1.0 HE A:ARG144 3.9 34.0 1.0 CA A:ALA146 3.9 5.5 1.0 O A:ARG144 4.0 7.9 1.0 HG2 A:ARG144 4.0 18.0 1.0 C03 A:J0T301 4.1 13.9 1.0 HA2 A:GLY238 4.1 10.5 1.0 CA A:ARG144 4.1 7.3 1.0 O A:SER237 4.3 7.6 0.4 HB3 A:ARG144 4.3 11.8 1.0 HB1 A:ALA146 4.3 8.9 1.0 HA A:ALA146 4.3 6.7 1.0 CA A:GLY238 4.3 8.7 1.0 HB2 A:SER237 4.3 12.4 0.6 HD3 A:ARG144 4.4 25.9 1.0 O A:SER237 4.5 7.1 0.6 HA A:ARG144 4.6 8.7 1.0 OG A:SER237 4.6 6.0 0.4 C A:SER237 4.7 7.4 0.4 N A:GLY238 4.7 7.8 1.0 C A:SER237 4.7 7.7 0.6 CZ A:ARG144 4.8 33.8 1.0 CG A:ASN160 4.8 7.0 1.0 O A:HOH540 4.8 14.4 1.0 C08 A:J0T301 4.8 12.4 1.0 CB A:ILE145 5.0 9.8 1.0

Fluorine binding site 2 out of 2 in the Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer


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 A Pair of Enantiomeric Ligands: R Enantiomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:34.6 occ:1.00 F39 A:J0T301 0.0 34.6 1.0 C35 A:J0T301 1.3 30.4 1.0 C36 A:J0T301 2.3 28.7 1.0 C34 A:J0T301 2.3 27.3 1.0 C37 A:J0T301 3.6 26.3 1.0 C33 A:J0T301 3.6 24.5 1.0 C38 A:J0T301 4.1 24.4 1.0 O A:HOH582 4.4 37.8 1.0 C30 A:J0T301 4.9 22.4 1.0

M.L.Verteramo, O.Stenstrom, M.M.Ignjatovic, O.Caldararu, M.A.Olsson, F.Manzoni, H.Leffler, E.Oksanen, D.T.Logan, U.J.Nilsson, U.Ryde, M.Akke. Interplay Between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding. J. Am. Chem. Soc. V. 141 2012 2019.
ISSN: ESSN 1520-5126
PubMed: 30618244
DOI: 10.1021/JACS.8B11099