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

The structure of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: S Enantiomer, PDB code: 6qge 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)	31.46 / 1.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.388, 57.814, 62.586, 90.00, 90.00, 90.00
R / Rfree (%)	12.6 / 15.6

The binding sites of Fluorine atom in the Galectin-3C in Complex with A Pair of Enantiomeric Ligands: S Enantiomer (pdb code 6qge). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Galectin-3C in Complex with A Pair of Enantiomeric Ligands: S Enantiomer, PDB code: 6qge:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Galectin-3C in Complex with A Pair of Enantiomeric Ligands: S 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: S Enantiomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:12.4 occ:1.00 F01 A:J1E301 0.0 12.4 1.0 C06 A:J1E301 1.3 11.7 1.0 C05 A:J1E301 2.3 13.5 1.0 C01 A:J1E301 2.3 10.8 1.0 H02 A:J1E301 2.5 13.0 1.0 HG3 A:ARG144 2.6 17.5 1.0 H05 A:J1E301 2.6 16.2 1.0 HB2 A:ARG144 2.8 13.2 1.0 HB2 A:ALA146 2.9 10.4 1.0 C A:ILE145 3.0 7.5 1.0 HD2 A:ARG144 3.1 24.6 1.0 CG A:ARG144 3.2 14.6 1.0 O A:ILE145 3.3 7.1 1.0 N A:ALA146 3.3 8.0 1.0 HB3 A:ALA146 3.4 10.4 1.0 N A:ILE145 3.4 8.2 1.0 HD22 A:ASN160 3.4 10.2 1.0 HA A:ILE145 3.4 10.3 1.0 HD21 A:ASN160 3.4 10.2 1.0 CB A:ARG144 3.4 11.0 1.0 CB A:ALA146 3.5 8.7 1.0 CA A:ILE145 3.5 8.6 1.0 CD A:ARG144 3.6 20.5 1.0 H A:ALA146 3.6 9.6 1.0 C04 A:J1E301 3.6 15.2 1.0 HA3 A:GLY238 3.6 11.6 1.0 C A:ARG144 3.6 8.7 1.0 C02 A:J1E301 3.6 12.4 1.0 H A:ILE145 3.6 9.8 1.0 ND2 A:ASN160 3.7 8.5 1.0 CA A:ALA146 3.9 7.6 1.0 O A:ARG144 3.9 9.7 1.0 NE A:ARG144 4.0 26.2 1.0 C03 A:J1E301 4.0 15.1 1.0 HA2 A:GLY238 4.1 11.6 1.0 HG2 A:ARG144 4.1 17.5 1.0 CA A:ARG144 4.1 8.6 1.0 HE A:ARG144 4.2 31.4 1.0 CA A:GLY238 4.2 9.6 1.0 O A:SER237 4.2 8.6 0.5 HB3 A:ARG144 4.3 13.2 1.0 HA A:ALA146 4.3 9.2 1.0 HB2 A:SER237 4.3 11.6 0.5 HB1 A:ALA146 4.3 10.4 1.0 HD3 A:ARG144 4.4 24.6 1.0 H04 A:J1E301 4.4 18.2 1.0 O A:SER237 4.5 8.1 0.5 OG A:SER237 4.5 10.8 0.5 HA A:ARG144 4.6 10.4 1.0 C A:SER237 4.6 8.8 0.5 N A:GLY238 4.6 9.3 1.0 C A:SER237 4.7 8.2 0.5 CZ A:ARG144 4.8 32.6 1.0 C07 A:J1E301 4.8 11.8 1.0 HH11 A:ARG144 4.8 40.8 1.0 CG A:ASN160 4.8 8.3 1.0 O A:HOH491 4.9 27.4 1.0 HG A:SER237 4.9 13.0 0.5 O A:HOH542 4.9 14.4 1.0 H06 A:J1E301 5.0 13.5 1.0 HB3 A:SER237 5.0 11.6 0.5

Fluorine binding site 2 out of 3 in the Galectin-3C in Complex with A Pair of Enantiomeric Ligands: S 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: S Enantiomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:33.3 occ:0.50 F02 A:J1E301 0.0 33.3 0.5 H24 A:J1E301 0.9 41.0 0.5 C22 A:J1E301 1.3 30.3 0.5 C24 A:J1E301 1.6 34.2 0.5 C23 A:J1E301 2.3 28.8 0.5 C21 A:J1E301 2.4 27.7 0.5 C25 A:J1E301 2.4 33.8 0.5 H25 A:J1E301 2.5 40.5 0.5 H22 A:J1E301 2.5 33.2 0.5 H23 A:J1E301 2.6 34.5 0.5 C23 A:J1E301 2.6 34.1 0.5 O A:HOH566 2.7 29.7 0.5 H23 A:J1E301 3.0 40.9 0.5 O A:HOH605 3.5 38.0 1.0 C24 A:J1E301 3.6 27.0 0.5 C20 A:J1E301 3.7 24.7 0.5 C20 A:J1E301 3.7 31.4 0.5 C22 A:J1E301 3.8 34.0 0.5 NH1 A:ARG186 3.8 13.0 1.0 HH11 A:ARG186 3.8 15.6 1.0 CZ A:ARG186 3.9 12.8 1.0 O A:HOH566 4.0 34.4 0.5 HD3 A:ARG186 4.0 16.1 1.0 HH12 A:ARG186 4.1 15.6 1.0 C25 A:J1E301 4.1 25.4 0.5 NE A:ARG186 4.1 13.2 1.0 C21 A:J1E301 4.2 33.6 0.5 HD2 A:ARG186 4.3 16.1 1.0 O A:HOH524 4.3 18.2 1.0 CD A:ARG186 4.4 13.4 1.0 NH2 A:ARG186 4.4 13.4 1.0 H24 A:J1E301 4.4 32.4 0.5 HE A:ARG186 4.5 15.8 1.0 HH22 A:ARG186 4.6 16.1 1.0 HH21 A:ARG186 4.8 16.1 1.0 C18 A:J1E301 4.9 21.3 0.5 C18 A:J1E301 4.9 22.9 0.5 F02 A:J1E301 4.9 33.9 0.5 H21 A:J1E301 4.9 25.7 0.5 H21 A:J1E301 4.9 25.7 0.5

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: S Enantiomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:33.9 occ:0.50 F02 A:J1E301 0.0 33.9 0.5 H24 A:J1E301 0.7 32.4 0.5 C22 A:J1E301 1.3 34.0 0.5 C24 A:J1E301 1.5 27.0 0.5 O A:HOH550 2.2 37.0 1.0 C23 A:J1E301 2.3 34.1 0.5 C25 A:J1E301 2.3 25.4 0.5 C21 A:J1E301 2.4 33.6 0.5 H25 A:J1E301 2.4 30.5 0.5 H22 A:J1E301 2.6 40.4 0.5 C23 A:J1E301 2.6 28.8 0.5 H23 A:J1E301 2.6 40.9 0.5 O A:HOH449 2.7 34.9 1.0 H23 A:J1E301 2.9 34.5 0.5 HD2 A:ARG186 3.0 16.1 1.0 C24 A:J1E301 3.6 34.2 0.5 C20 A:J1E301 3.6 31.4 0.5 C20 A:J1E301 3.7 24.7 0.5 O A:HOH527 3.7 19.6 1.0 C22 A:J1E301 3.8 30.3 0.5 CD A:ARG186 4.0 13.4 1.0 C25 A:J1E301 4.1 33.8 0.5 C21 A:J1E301 4.2 27.7 0.5 HE A:ARG186 4.2 15.8 1.0 HB2 A:GLU184 4.3 12.3 1.0 NE A:ARG186 4.4 13.2 1.0 HD3 A:ARG186 4.4 16.1 1.0 H24 A:J1E301 4.4 41.0 0.5 HG3 A:ARG186 4.6 15.1 1.0 O A:GLU184 4.6 12.4 1.0 O A:HOH503 4.6 22.7 1.0 HB2 A:ARG186 4.7 13.8 1.0 CG A:ARG186 4.8 12.6 1.0 C18 A:J1E301 4.9 22.9 0.5 C18 A:J1E301 4.9 21.3 0.5 F02 A:J1E301 4.9 33.3 0.5 O A:HOH459 5.0 22.1 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