Fluorine in PDB 6rzk: Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:3(Chlorine)

The structure of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:3(Chlorine), PDB code: 6rzk 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)	28.88 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.910, 57.751, 63.025, 90.00, 90.00, 90.00
R / Rfree (%)	12.5 / 15

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

Chlorine

(Cl)

2 atoms

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


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:3(Chlorine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:17.6 occ:1.00 F1 A:KOZ301 0.0 17.6 1.0 C16 A:KOZ301 1.4 14.3 1.0 C17 A:KOZ301 2.3 12.3 1.0 C15 A:KOZ301 2.4 13.8 1.0 H151 A:KOZ301 2.6 16.5 1.0 F2 A:KOZ301 2.7 14.7 1.0 O A:HOH537 3.0 15.6 0.4 HB3 A:SER237 3.2 13.4 0.4 O A:HOH628 3.2 29.2 1.0 HB2 A:SER237 3.4 15.0 0.6 HH22 A:ARG144 3.4 25.4 1.0 NH2 A:ARG144 3.4 21.2 1.0 O A:HOH480 3.5 24.6 1.0 HG A:SER237 3.6 14.3 0.6 C18 A:KOZ301 3.6 12.0 1.0 O A:HOH537 3.6 21.7 0.6 C14 A:KOZ301 3.6 11.7 1.0 HH21 A:ARG144 3.6 25.4 1.0 OG A:SER237 3.7 11.9 0.6 CZ A:ARG144 3.8 19.3 1.0 HB2 A:SER237 3.8 13.4 0.4 CB A:SER237 3.9 11.1 0.4 O A:HOH646 3.9 41.1 1.0 CB A:SER237 4.0 12.5 0.6 HH12 A:ARG144 4.1 25.7 1.0 NH1 A:ARG144 4.1 21.4 1.0 C19 A:KOZ301 4.1 11.9 1.0 O A:HOH546 4.1 29.0 1.0 OG A:SER237 4.4 11.4 0.4 HB3 A:SER237 4.4 15.0 0.6 NE A:ARG144 4.4 17.0 1.0 HE A:ARG144 4.6 20.4 1.0 O A:HOH548 4.6 19.1 1.0 HH11 A:ARG144 4.6 25.7 1.0 F3 A:KOZ301 4.7 12.6 1.0 O A:HOH456 4.8 16.2 1.0 H A:GLY238 4.8 12.0 1.0 C13 A:KOZ301 4.8 12.2 1.0 HA2 A:GLY238 4.9 12.5 1.0 HB3 A:ALA146 4.9 12.9 1.0 N A:GLY238 5.0 10.0 1.0

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


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:3(Chlorine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:14.7 occ:1.00 F2 A:KOZ301 0.0 14.7 1.0 C17 A:KOZ301 1.4 12.3 1.0 C16 A:KOZ301 2.4 14.3 1.0 C18 A:KOZ301 2.4 12.0 1.0 HG A:SER237 2.6 14.3 0.6 HA2 A:GLY238 2.7 12.5 1.0 F1 A:KOZ301 2.7 17.6 1.0 F3 A:KOZ301 2.7 12.6 1.0 HB3 A:SER237 2.8 13.4 0.4 HA3 A:GLY238 3.0 12.5 1.0 CA A:GLY238 3.1 10.4 1.0 N A:GLY238 3.1 10.0 1.0 HB2 A:SER237 3.1 13.4 0.4 HB2 A:SER237 3.1 15.0 0.6 OG A:SER237 3.2 11.9 0.6 HG3 A:ARG144 3.3 15.1 1.0 H A:GLY238 3.3 12.0 1.0 CB A:SER237 3.4 11.1 0.4 HE A:ARG144 3.4 20.4 1.0 C A:SER237 3.4 10.1 1.0 NE A:ARG144 3.5 17.0 1.0 CB A:SER237 3.6 12.5 0.6 C19 A:KOZ301 3.6 11.9 1.0 C15 A:KOZ301 3.6 13.8 1.0 CZ A:ARG144 3.8 19.3 1.0 O A:SER237 3.8 10.3 1.0 O A:HOH464 3.8 22.1 0.6 O A:HOH546 3.8 29.0 1.0 HH21 A:ARG144 3.9 25.4 1.0 HB3 A:ALA146 3.9 12.9 1.0 HD2 A:ARG144 4.0 17.3 1.0 NH2 A:ARG144 4.0 21.2 1.0 CA A:SER237 4.1 9.7 0.4 C14 A:KOZ301 4.1 11.7 1.0 CG A:ARG144 4.1 12.6 1.0 CD A:ARG144 4.1 14.4 1.0 CA A:SER237 4.1 10.6 0.6 H A:ALA146 4.2 11.2 1.0 O A:HOH548 4.3 19.1 1.0 HA A:ILE145 4.4 11.5 1.0 H191 A:KOZ301 4.4 14.3 1.0 H151 A:KOZ301 4.4 16.5 1.0 HB2 A:ALA146 4.4 12.9 1.0 HB3 A:SER237 4.5 15.0 0.6 HH22 A:ARG144 4.5 25.4 1.0 N A:ALA146 4.5 9.3 1.0 NH1 A:ARG144 4.5 21.4 1.0 O A:HOH537 4.5 15.6 0.4 C A:GLY238 4.5 9.9 1.0 CB A:ALA146 4.6 10.7 1.0 OG A:SER237 4.6 11.4 0.4 HA A:SER237 4.6 11.7 0.4 HA A:SER237 4.7 12.7 0.6 HG2 A:ARG144 4.7 15.1 1.0 O A:HOH628 4.7 29.2 1.0 HH11 A:ARG144 4.8 25.7 1.0 HB2 A:ARG144 4.8 14.7 1.0 O A:ARG144 4.8 11.3 1.0 C A:ILE145 4.8 9.0 1.0 CA A:ILE145 4.9 9.6 1.0 HH12 A:ARG144 5.0 25.7 1.0

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


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:3(Chlorine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:12.6 occ:1.00 F3 A:KOZ301 0.0 12.6 1.0 C18 A:KOZ301 1.3 12.0 1.0 C17 A:KOZ301 2.3 12.3 1.0 C19 A:KOZ301 2.3 11.9 1.0 H191 A:KOZ301 2.5 14.3 1.0 HG3 A:ARG144 2.7 15.1 1.0 F2 A:KOZ301 2.7 14.7 1.0 HB2 A:ARG144 2.7 14.7 1.0 HB2 A:ALA146 2.8 12.9 1.0 HD2 A:ARG144 3.0 17.3 1.0 C A:ILE145 3.1 9.0 1.0 O A:ILE145 3.3 9.3 1.0 CG A:ARG144 3.3 12.6 1.0 HD22 A:ASN160 3.3 12.5 1.0 N A:ALA146 3.3 9.3 1.0 HD21 A:ASN160 3.3 12.5 1.0 N A:ILE145 3.4 9.5 1.0 CB A:ARG144 3.4 12.2 1.0 HB3 A:ALA146 3.4 12.9 1.0 CB A:ALA146 3.5 10.7 1.0 HA A:ILE145 3.5 11.5 1.0 H A:ILE145 3.5 11.4 1.0 CA A:ILE145 3.5 9.6 1.0 CD A:ARG144 3.5 14.4 1.0 C16 A:KOZ301 3.6 14.3 1.0 H A:ALA146 3.6 11.2 1.0 ND2 A:ASN160 3.6 10.4 1.0 C14 A:KOZ301 3.6 11.7 1.0 C A:ARG144 3.7 10.5 1.0 HG A:SER237 3.8 14.3 0.6 HA3 A:GLY238 3.8 12.5 1.0 CA A:ALA146 4.0 9.4 1.0 NE A:ARG144 4.0 17.0 1.0 C15 A:KOZ301 4.1 13.8 1.0 O A:ARG144 4.1 11.3 1.0 CA A:ARG144 4.1 10.4 1.0 HB3 A:ARG144 4.2 14.7 1.0 HG2 A:ARG144 4.2 15.1 1.0 HE A:ARG144 4.2 20.4 1.0 HA A:ALA146 4.3 11.3 1.0 HA2 A:GLY238 4.3 12.5 1.0 HB1 A:ALA146 4.3 12.9 1.0 HD3 A:ARG144 4.4 17.3 1.0 HB2 A:SER237 4.4 13.4 0.4 O A:SER237 4.5 10.3 1.0 CA A:GLY238 4.5 10.4 1.0 HA A:ARG144 4.5 12.6 1.0 OG A:SER237 4.5 11.9 0.6 HH11 A:ARG144 4.6 25.7 1.0 CZ A:ARG144 4.6 19.3 1.0 F1 A:KOZ301 4.7 17.6 1.0 CL A:CL302 4.7 20.9 1.0 CG A:ASN160 4.7 10.1 1.0 C A:SER237 4.8 10.1 1.0 C13 A:KOZ301 4.8 12.2 1.0 NH1 A:ARG144 4.9 21.4 1.0 N A:GLY238 4.9 10.0 1.0 H121 A:KOZ301 5.0 13.5 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.