Fluorine in PDB 6rzl: Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine)

The structure of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine), PDB code: 6rzl was solved by R.Kumar, M.L.Verteramo, 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)	28.82 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.571, 57.637, 62.851, 90.00, 90.00, 90.00
R / Rfree (%)	13.4 / 15.4

The structure of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine) also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine) (pdb code 6rzl). 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 Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine), PDB code: 6rzl:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine)


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 Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:15.5 occ:1.00 F1 A:KOE301 0.0 15.5 1.0 C16 A:KOE301 1.3 14.5 1.0 C17 A:KOE301 2.3 15.3 1.0 C15 A:KOE301 2.3 14.0 1.0 H151 A:KOE301 2.5 16.8 1.0 HG3 A:ARG144 2.6 20.4 1.0 HB2 A:ARG144 2.7 18.2 1.0 HB2 A:ALA146 2.7 14.9 1.0 F3 A:KOE301 2.7 17.2 1.0 HD2 A:ARG144 3.0 23.1 1.0 C A:ILE145 3.1 10.8 1.0 CG A:ARG144 3.2 16.9 1.0 O A:ILE145 3.2 10.9 1.0 HD22 A:ASN160 3.2 15.3 1.0 HD21 A:ASN160 3.3 15.3 1.0 N A:ALA146 3.3 10.9 1.0 N A:ILE145 3.4 11.5 1.0 CB A:ARG144 3.4 15.2 1.0 CB A:ALA146 3.5 12.4 1.0 HB3 A:ALA146 3.5 14.9 1.0 HA A:ILE145 3.5 13.6 1.0 ND2 A:ASN160 3.5 12.7 1.0 H A:ILE145 3.5 13.8 1.0 CD A:ARG144 3.5 19.3 1.0 CA A:ILE145 3.5 11.3 1.0 C14 A:KOE301 3.6 14.6 1.0 H A:ALA146 3.6 13.0 1.0 C18 A:KOE301 3.6 17.2 1.0 C A:ARG144 3.7 13.1 1.0 HG A:SER237 3.8 14.3 0.4 HA3 A:GLY238 3.8 14.8 1.0 CA A:ALA146 3.9 11.2 1.0 NE A:ARG144 4.0 22.2 1.0 C19 A:KOE301 4.1 16.4 1.0 HG2 A:ARG144 4.1 20.4 1.0 O A:ARG144 4.1 13.7 1.0 CA A:ARG144 4.1 13.0 1.0 HB3 A:ARG144 4.2 18.2 1.0 HE A:ARG144 4.2 26.7 1.0 HB1 A:ALA146 4.3 14.9 1.0 HA A:ALA146 4.3 13.4 1.0 HA2 A:GLY238 4.4 14.8 1.0 HD3 A:ARG144 4.4 23.1 1.0 HB2 A:SER237 4.4 16.1 0.6 O A:SER237 4.5 11.8 1.0 CA A:GLY238 4.5 12.3 1.0 HA A:ARG144 4.6 15.6 1.0 OG A:SER237 4.6 11.9 0.4 HH11 A:ARG144 4.6 33.1 1.0 CZ A:ARG144 4.7 25.7 1.0 CG A:ASN160 4.7 12.4 1.0 S A:SCN302 4.7 25.2 1.0 F2 A:KOE301 4.7 21.5 1.0 C13 A:KOE301 4.8 14.8 1.0 C A:SER237 4.8 12.2 1.0 NH1 A:ARG144 4.9 27.6 1.0 H121 A:KOE301 4.9 16.9 1.0 N A:GLY238 4.9 12.0 1.0 HA A:ASN160 5.0 12.8 1.0

Fluorine binding site 2 out of 3 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine)


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 Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:21.5 occ:1.00 F2 A:KOE301 0.0 21.5 1.0 C18 A:KOE301 1.3 17.2 1.0 C17 A:KOE301 2.3 15.3 1.0 C19 A:KOE301 2.4 16.4 1.0 H191 A:KOE301 2.6 19.7 1.0 F3 A:KOE301 2.7 17.2 1.0 O A:HOH576 3.0 21.7 0.5 HB3 A:SER237 3.1 16.1 0.6 O A:HOH571 3.2 34.2 1.0 HB2 A:SER237 3.3 15.2 0.4 O A:HOH447 3.4 26.7 1.0 HG A:SER237 3.4 14.3 0.4 HH22 A:ARG144 3.5 34.7 1.0 NH2 A:ARG144 3.5 28.9 1.0 C16 A:KOE301 3.6 14.5 1.0 OG A:SER237 3.6 11.9 0.4 C14 A:KOE301 3.6 14.6 1.0 HH21 A:ARG144 3.7 34.7 1.0 O A:HOH576 3.8 18.7 0.5 HB2 A:SER237 3.8 16.1 0.6 O A:HOH458 3.8 46.4 1.0 CB A:SER237 3.8 13.4 0.6 HG A:SER237 3.9 17.2 0.6 CZ A:ARG144 3.9 25.7 1.0 CB A:SER237 3.9 12.7 0.4 C15 A:KOE301 4.1 14.0 1.0 HH12 A:ARG144 4.2 33.1 1.0 NH1 A:ARG144 4.2 27.6 1.0 OG A:SER237 4.3 14.3 0.6 HB3 A:SER237 4.3 15.2 0.4 NE A:ARG144 4.4 22.2 1.0 O A:HOH514 4.5 22.6 1.0 HE A:ARG144 4.5 26.7 1.0 F1 A:KOE301 4.7 15.5 1.0 HH11 A:ARG144 4.7 33.1 1.0 H A:GLY238 4.8 14.4 1.0 O A:HOH453 4.8 18.0 1.0 HA2 A:GLY238 4.8 14.8 1.0 C13 A:KOE301 4.9 14.8 1.0 N A:GLY238 4.9 12.0 1.0 HG3 A:PRO117 4.9 20.0 0.5 HB3 A:ALA146 4.9 14.9 1.0

Fluorine binding site 3 out of 3 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine)


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 Trifluoroaryltriazole Monothiogalactoside Derivative:4(Bromine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:17.2 occ:1.00 F3 A:KOE301 0.0 17.2 1.0 C17 A:KOE301 1.4 15.3 1.0 C18 A:KOE301 2.3 17.2 1.0 C16 A:KOE301 2.4 14.5 1.0 HG A:SER237 2.5 14.3 0.4 HA2 A:GLY238 2.6 14.8 1.0 F2 A:KOE301 2.7 21.5 1.0 F1 A:KOE301 2.7 15.5 1.0 HB3 A:SER237 2.8 16.1 0.6 HA3 A:GLY238 3.0 14.8 1.0 CA A:GLY238 3.0 12.3 1.0 N A:GLY238 3.0 12.0 1.0 HB2 A:SER237 3.1 15.2 0.4 HB2 A:SER237 3.1 16.1 0.6 OG A:SER237 3.2 11.9 0.4 HG3 A:ARG144 3.2 20.4 1.0 H A:GLY238 3.3 14.4 1.0 CB A:SER237 3.4 13.4 0.6 C A:SER237 3.4 12.2 1.0 HE A:ARG144 3.4 26.7 1.0 CB A:SER237 3.6 12.7 0.4 NE A:ARG144 3.6 22.2 1.0 C19 A:KOE301 3.6 16.4 1.0 C15 A:KOE301 3.6 14.0 1.0 O A:HOH458 3.6 46.4 1.0 O A:SER237 3.8 11.8 1.0 CZ A:ARG144 3.9 25.7 1.0 HH21 A:ARG144 3.9 34.7 1.0 O A:HOH446 4.0 33.0 1.0 HB3 A:ALA146 4.0 14.9 1.0 CA A:SER237 4.0 12.2 0.6 HD2 A:ARG144 4.0 23.1 1.0 C14 A:KOE301 4.1 14.6 1.0 NH2 A:ARG144 4.1 28.9 1.0 CG A:ARG144 4.1 16.9 1.0 CA A:SER237 4.1 12.2 0.4 CD A:ARG144 4.1 19.3 1.0 H A:ALA146 4.1 13.0 1.0 O A:HOH514 4.2 22.6 1.0 HB2 A:ALA146 4.3 14.9 1.0 HA A:ILE145 4.3 13.6 1.0 H191 A:KOE301 4.4 19.7 1.0 H151 A:KOE301 4.4 16.8 1.0 HB3 A:SER237 4.4 15.2 0.4 N A:ALA146 4.5 10.9 1.0 C A:GLY238 4.5 11.8 1.0 HA A:SER237 4.5 14.7 0.6 CB A:ALA146 4.6 12.4 1.0 OG A:SER237 4.6 14.3 0.6 HG A:SER237 4.6 17.2 0.6 O A:HOH576 4.6 21.7 0.5 HH22 A:ARG144 4.6 34.7 1.0 HG2 A:ARG144 4.6 20.4 1.0 NH1 A:ARG144 4.6 27.6 1.0 HA A:SER237 4.7 14.6 0.4 O A:HOH571 4.7 34.2 1.0 O A:ARG144 4.7 13.7 1.0 C A:ILE145 4.8 10.8 1.0 HB2 A:ARG144 4.8 18.2 1.0 HH11 A:ARG144 4.9 33.1 1.0 CA A:ILE145 4.9 11.3 1.0 H A:ASP239 5.0 14.5 1.0

M.L.Verteramo, F.Zetterberg, R.Kumar, J.Wallerstein, M.M.Ignjatovic, H.Leffler, U.Ryde, D.T.Logan, M.Akke, U.J.Nilsson. Thermodynamic Studies of Halogen-Bond Interactions in Galectin-3 To Be Published.