Fluorine in PDB 6rzi: Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:1(Hydrogen)

The structure of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:1(Hydrogen), PDB code: 6rzi 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)	28.41 / 1.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.152, 56.822, 61.591, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 18.5

The binding sites of Fluorine atom in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:1(Hydrogen) (pdb code 6rzi). 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:1(Hydrogen), PDB code: 6rzi:
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:1(Hydrogen)


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:1(Hydrogen) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:17.5 occ:1.00 F22 A:KP8301 0.0 17.5 1.0 C21 A:KP8301 1.3 16.3 1.0 C23 A:KP8301 2.3 18.4 1.0 C20 A:KP8301 2.4 14.4 1.0 H201 A:KP8301 2.5 17.3 1.0 HG3 A:ARG144 2.7 21.4 1.0 HB2 A:ARG144 2.7 18.4 1.0 F24 A:KP8301 2.7 20.6 1.0 HB2 A:ALA146 2.8 15.5 1.0 HD2 A:ARG144 3.0 23.1 1.0 C A:ILE145 3.1 11.6 1.0 CG A:ARG144 3.3 17.8 1.0 O A:ILE145 3.3 12.3 1.0 HD22 A:ASN160 3.3 16.9 1.0 N A:ALA146 3.3 12.4 1.0 HD21 A:ASN160 3.3 16.9 1.0 CB A:ARG144 3.4 15.4 1.0 N A:ILE145 3.4 13.2 1.0 HB3 A:ALA146 3.4 15.5 1.0 HA A:ILE145 3.5 15.5 1.0 CB A:ALA146 3.5 12.9 1.0 CA A:ILE145 3.5 12.9 1.0 H A:ALA146 3.5 14.9 1.0 CD A:ARG144 3.6 19.2 1.0 ND2 A:ASN160 3.6 14.1 1.0 H A:ILE145 3.6 15.8 1.0 C25 A:KP8301 3.6 19.8 1.0 C19 A:KP8301 3.6 15.5 1.0 C A:ARG144 3.6 14.0 1.0 HA3 A:GLY238 3.7 16.1 1.0 CA A:ALA146 3.9 12.1 1.0 O A:ARG144 4.1 15.1 1.0 CA A:ARG144 4.1 13.9 1.0 C27 A:KP8301 4.1 18.4 1.0 HB3 A:ARG144 4.1 18.4 1.0 HG2 A:ARG144 4.2 21.4 1.0 NE A:ARG144 4.2 22.7 1.0 HA2 A:GLY238 4.2 16.1 1.0 HA A:ALA146 4.3 14.6 1.0 HB1 A:ALA146 4.4 15.5 1.0 HE A:ARG144 4.4 27.2 1.0 HD3 A:ARG144 4.4 23.1 1.0 CA A:GLY238 4.4 13.4 1.0 O A:SER237 4.4 13.1 1.0 HA A:ARG144 4.5 16.6 1.0 OG A:SER237 4.5 16.7 1.0 F26 A:KP8301 4.7 24.3 1.0 CG A:ASN160 4.7 13.6 1.0 S A:SCN302 4.7 24.7 1.0 C A:SER237 4.8 12.8 1.0 C18 A:KP8301 4.8 15.3 1.0 HH11 A:ARG144 4.8 33.1 1.0 N A:GLY238 4.8 12.9 1.0 HG A:SER237 4.9 20.1 1.0 CZ A:ARG144 4.9 25.8 1.0 H171 A:KP8301 5.0 18.5 1.0

Fluorine binding site 2 out of 3 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:1(Hydrogen)


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:1(Hydrogen) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:20.6 occ:1.00 F24 A:KP8301 0.0 20.6 1.0 C23 A:KP8301 1.3 18.4 1.0 C25 A:KP8301 2.4 19.8 1.0 C21 A:KP8301 2.4 16.3 1.0 HA2 A:GLY238 2.6 16.1 1.0 F26 A:KP8301 2.7 24.3 1.0 F22 A:KP8301 2.7 17.5 1.0 HA3 A:GLY238 3.0 16.1 1.0 CA A:GLY238 3.0 13.4 1.0 N A:GLY238 3.1 12.9 1.0 HG3 A:ARG144 3.1 21.4 1.0 HB2 A:SER237 3.1 17.6 1.0 H A:GLY238 3.3 15.5 1.0 OG A:SER237 3.3 16.7 1.0 HE A:ARG144 3.5 27.2 1.0 C A:SER237 3.5 12.8 1.0 NE A:ARG144 3.6 22.7 1.0 C20 A:KP8301 3.6 14.4 1.0 O A:HOH533 3.6 41.0 1.0 C27 A:KP8301 3.6 18.4 1.0 CB A:SER237 3.6 14.6 1.0 HD2 A:ARG144 3.8 23.1 1.0 O A:HOH462 3.8 30.3 1.0 O A:SER237 3.9 13.1 1.0 CG A:ARG144 4.0 17.8 1.0 CD A:ARG144 4.0 19.2 1.0 CZ A:ARG144 4.0 25.8 1.0 HB3 A:ALA146 4.1 15.5 1.0 HG A:SER237 4.1 20.1 1.0 C19 A:KP8301 4.1 15.5 1.0 CA A:SER237 4.2 13.4 1.0 H A:ALA146 4.2 14.9 1.0 HH21 A:ARG144 4.3 32.8 1.0 O A:HOH520 4.3 23.7 1.0 HA A:ILE145 4.3 15.5 1.0 H201 A:KP8301 4.3 17.3 1.0 NH2 A:ARG144 4.4 27.3 1.0 H271 A:KP8301 4.4 22.1 1.0 C A:GLY238 4.5 13.1 1.0 O A:HOH484 4.5 29.6 1.0 O A:HOH601 4.5 35.1 1.0 HB2 A:ALA146 4.5 15.5 1.0 HB3 A:SER237 4.5 17.6 1.0 HG2 A:ARG144 4.5 21.4 1.0 N A:ALA146 4.6 12.4 1.0 HB2 A:ARG144 4.7 18.4 1.0 NH1 A:ARG144 4.7 27.6 1.0 CB A:ALA146 4.7 12.9 1.0 O A:ARG144 4.7 15.1 1.0 HA A:SER237 4.7 16.1 1.0 HH11 A:ARG144 4.8 33.1 1.0 C A:ILE145 4.9 11.6 1.0 HH22 A:ARG144 4.9 32.8 1.0 CB A:ARG144 4.9 15.4 1.0 HD3 A:ARG144 4.9 23.1 1.0 CA A:ILE145 4.9 12.9 1.0 H A:ASP239 5.0 15.8 1.0 C A:ARG144 5.0 14.0 1.0

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


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:1(Hydrogen) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:24.3 occ:1.00 F26 A:KP8301 0.0 24.3 1.0 C25 A:KP8301 1.3 19.8 1.0 C23 A:KP8301 2.3 18.4 1.0 C27 A:KP8301 2.4 18.4 1.0 H271 A:KP8301 2.6 22.1 1.0 F24 A:KP8301 2.7 20.6 1.0 O A:HOH484 3.1 29.6 1.0 O A:HOH601 3.2 35.1 1.0 HB2 A:SER237 3.4 17.6 1.0 C21 A:KP8301 3.6 16.3 1.0 C19 A:KP8301 3.6 15.5 1.0 O A:HOH533 3.8 41.0 1.0 NH2 A:ARG144 3.8 27.3 1.0 OG A:SER237 3.8 16.7 1.0 HH22 A:ARG144 3.9 32.8 1.0 CZ A:ARG144 3.9 25.8 1.0 HH21 A:ARG144 4.0 32.8 1.0 CB A:SER237 4.1 14.6 1.0 C20 A:KP8301 4.1 14.4 1.0 NH1 A:ARG144 4.2 27.6 1.0 HH12 A:ARG144 4.3 33.1 1.0 NE A:ARG144 4.3 22.7 1.0 HE A:ARG144 4.5 27.2 1.0 HB3 A:SER237 4.5 17.6 1.0 HG A:SER237 4.6 20.1 1.0 O A:HOH520 4.6 23.7 1.0 HH11 A:ARG144 4.6 33.1 1.0 F22 A:KP8301 4.7 17.5 1.0 H A:GLY238 4.7 15.5 1.0 HA2 A:GLY238 4.8 16.1 1.0 C18 A:KP8301 4.8 15.3 1.0 HD2 A:ARG144 4.8 23.1 1.0 N A:GLY238 4.9 12.9 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.