Fluorine in PDB 6rzm: Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:5(Iodine)

The structure of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:5(Iodine), PDB code: 6rzm 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)	28.62 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.070, 57.238, 61.655, 90.00, 90.00, 90.00
R / Rfree (%)	15.3 / 18.8

The structure of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:5(Iodine) also contains other interesting chemical elements:

Iodine	(I)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:5(Iodine) (pdb code 6rzm). 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:5(Iodine), PDB code: 6rzm:
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:5(Iodine)


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:5(Iodine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:25.7 occ:1.00 F1 A:KON301 0.0 25.7 1.0 C16 A:KON301 1.3 22.6 1.0 C17 A:KON301 2.3 21.3 1.0 C15 A:KON301 2.3 20.6 1.0 F3 A:KON301 2.7 23.5 1.0 O A:HOH540 3.0 38.8 1.0 HB3 A:SER237 3.1 21.0 0.6 HB2 A:SER237 3.2 19.0 0.4 HG A:SER237 3.3 18.6 0.4 O A:HOH424 3.3 32.9 1.0 OG A:SER237 3.5 15.5 0.4 HB2 A:SER237 3.6 21.0 0.6 C18 A:KON301 3.6 19.8 1.0 C14 A:KON301 3.6 18.9 1.0 HH22 A:ARG144 3.7 41.3 1.0 NH2 A:ARG144 3.7 34.4 1.0 CB A:SER237 3.7 17.5 0.6 O A:HOH534 3.8 38.1 1.0 CB A:SER237 3.8 15.8 0.4 HH21 A:ARG144 3.9 41.3 1.0 CZ A:ARG144 3.9 32.8 1.0 C19 A:KON301 4.1 18.6 1.0 HH12 A:ARG144 4.2 41.6 1.0 NH1 A:ARG144 4.2 34.6 1.0 HB3 A:SER237 4.2 19.0 0.4 OG A:SER237 4.2 19.5 0.6 O A:HOH494 4.5 22.9 1.0 NE A:ARG144 4.5 28.7 1.0 HE A:ARG144 4.6 34.5 1.0 HH11 A:ARG144 4.7 41.6 1.0 O A:HOH426 4.7 27.0 1.0 F2 A:KON301 4.7 20.6 1.0 HB3 A:ALA146 4.7 18.2 1.0 HA2 A:GLY238 4.8 20.2 1.0 H A:GLY238 4.8 18.6 1.0 C13 A:KON301 4.8 19.9 1.0 HG A:SER237 4.8 23.4 0.6 N A:GLY238 4.9 15.5 1.0 HD2 A:ARG144 5.0 30.4 1.0

Fluorine binding site 2 out of 3 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:5(Iodine)


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:5(Iodine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:20.6 occ:1.00 F2 A:KON301 0.0 20.6 1.0 C18 A:KON301 1.3 19.8 1.0 C17 A:KON301 2.3 21.3 1.0 C19 A:KON301 2.3 18.6 1.0 HB2 A:ARG144 2.6 24.0 1.0 F3 A:KON301 2.7 23.5 1.0 HG3 A:ARG144 2.8 27.1 1.0 HB2 A:ALA146 2.8 18.2 1.0 HD2 A:ARG144 3.0 30.4 1.0 C A:ILE145 3.0 13.9 1.0 O A:ILE145 3.2 15.0 1.0 HD21 A:ASN160 3.2 19.5 1.0 HD22 A:ASN160 3.2 19.5 1.0 N A:ILE145 3.3 15.0 1.0 CB A:ARG144 3.3 20.0 1.0 CG A:ARG144 3.3 22.6 1.0 N A:ALA146 3.4 14.4 1.0 H A:ILE145 3.4 18.0 1.0 HB3 A:ALA146 3.4 18.2 1.0 HA A:ILE145 3.5 17.5 1.0 ND2 A:ASN160 3.5 16.3 1.0 CA A:ILE145 3.5 14.6 1.0 CB A:ALA146 3.5 15.2 1.0 C A:ARG144 3.5 15.9 1.0 CD A:ARG144 3.6 25.4 1.0 C16 A:KON301 3.6 22.6 1.0 C14 A:KON301 3.6 18.9 1.0 H A:ALA146 3.7 17.2 1.0 HG A:SER237 3.8 18.6 0.4 HA3 A:GLY238 3.9 20.2 1.0 CA A:ALA146 4.0 13.6 1.0 CA A:ARG144 4.0 17.0 1.0 O A:ARG144 4.0 17.8 1.0 HB3 A:ARG144 4.1 24.0 1.0 C15 A:KON301 4.1 20.6 1.0 NE A:ARG144 4.1 28.7 1.0 HG2 A:ARG144 4.3 27.1 1.0 HA2 A:GLY238 4.3 20.2 1.0 HA A:ALA146 4.3 16.3 1.0 HB1 A:ALA146 4.4 18.2 1.0 HE A:ARG144 4.4 34.5 1.0 HA A:ARG144 4.4 20.4 1.0 HD3 A:ARG144 4.4 30.4 1.0 CA A:GLY238 4.5 16.8 1.0 HB2 A:SER237 4.5 21.0 0.6 CL A:CL303 4.5 32.1 1.0 O A:SER237 4.5 15.5 1.0 CG A:ASN160 4.6 15.5 1.0 HH11 A:ARG144 4.6 41.6 1.0 OG A:SER237 4.7 15.5 0.4 F1 A:KON301 4.7 25.7 1.0 CZ A:ARG144 4.8 32.8 1.0 C13 A:KON301 4.8 19.9 1.0 C A:SER237 4.9 15.6 1.0 HA A:ASN160 4.9 17.5 1.0 NH1 A:ARG144 4.9 34.6 1.0 N A:GLY238 5.0 15.5 1.0 CB A:ILE145 5.0 16.0 1.0 O A:PRO161 5.0 15.1 1.0

Fluorine binding site 3 out of 3 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:5(Iodine)


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:5(Iodine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:23.5 occ:1.00 F3 A:KON301 0.0 23.5 1.0 C17 A:KON301 1.3 21.3 1.0 C16 A:KON301 2.4 22.6 1.0 C18 A:KON301 2.4 19.8 1.0 HG A:SER237 2.5 18.6 0.4 HA2 A:GLY238 2.6 20.2 1.0 F1 A:KON301 2.7 25.7 1.0 F2 A:KON301 2.7 20.6 1.0 HA3 A:GLY238 3.0 20.2 1.0 HB3 A:SER237 3.0 21.0 0.6 CA A:GLY238 3.0 16.8 1.0 HB2 A:SER237 3.0 21.0 0.6 N A:GLY238 3.1 15.5 1.0 HB2 A:SER237 3.1 19.0 0.4 OG A:SER237 3.2 15.5 0.4 HG3 A:ARG144 3.3 27.1 1.0 H A:GLY238 3.3 18.6 1.0 C A:SER237 3.4 15.6 1.0 CB A:SER237 3.4 17.5 0.6 CB A:SER237 3.6 15.8 0.4 HE A:ARG144 3.6 34.5 1.0 C15 A:KON301 3.6 20.6 1.0 C19 A:KON301 3.6 18.6 1.0 NE A:ARG144 3.7 28.7 1.0 O A:SER237 3.8 15.5 1.0 HB3 A:ALA146 3.8 18.2 1.0 HD2 A:ARG144 3.9 30.4 1.0 O A:HOH443 4.0 33.5 1.0 CZ A:ARG144 4.0 32.8 1.0 CA A:SER237 4.1 16.5 0.6 CA A:SER237 4.1 15.6 0.4 C14 A:KON301 4.1 18.9 1.0 CD A:ARG144 4.1 25.4 1.0 CG A:ARG144 4.1 22.6 1.0 H A:ALA146 4.1 17.2 1.0 HH21 A:ARG144 4.2 41.3 1.0 HA A:ILE145 4.2 17.5 1.0 NH2 A:ARG144 4.3 34.4 1.0 O A:HOH494 4.3 22.9 1.0 HB2 A:ALA146 4.3 18.2 1.0 N A:ALA146 4.4 14.4 1.0 HB3 A:SER237 4.5 19.0 0.4 C A:GLY238 4.5 16.9 1.0 CB A:ALA146 4.5 15.2 1.0 O A:HOH540 4.5 38.8 1.0 HA A:SER237 4.6 19.8 0.6 O A:ARG144 4.6 17.8 1.0 NH1 A:ARG144 4.6 34.6 1.0 HB2 A:ARG144 4.6 24.0 1.0 OG A:SER237 4.6 19.5 0.6 HA A:SER237 4.7 18.8 0.4 C A:ILE145 4.7 13.9 1.0 HH22 A:ARG144 4.8 41.3 1.0 HG2 A:ARG144 4.8 27.1 1.0 CA A:ILE145 4.8 14.6 1.0 HH11 A:ARG144 4.8 41.6 1.0 C A:ARG144 4.9 15.9 1.0 H A:ASP239 4.9 20.0 1.0 CB A:ARG144 5.0 20.0 1.0 N A:ILE145 5.0 15.0 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.