Chlorine 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:

Fluorine

(F)

3 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:3(Chlorine), PDB code: 6rzk:
Jump to Chlorine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl301 b:14.1 occ:1.00 CL1 A:KOZ301 0.0 14.1 1.0 C8 A:KOZ301 1.7 13.2 1.0 C9 A:KOZ301 2.7 12.6 1.0 C7 A:KOZ301 2.7 14.6 1.0 H91 A:KOZ301 2.8 15.1 1.0 H71 A:KOZ301 2.8 17.6 1.0 HG3 A:GLU184 3.0 14.2 1.0 HD21 A:ASN174 3.1 12.9 1.0 O A:GLY182 3.1 11.7 1.0 HB3 A:TRP181 3.3 13.8 1.0 O A:HOH495 3.4 28.0 1.0 HD22 A:ASN174 3.4 12.9 1.0 H13 A:KOZ301 3.5 13.9 1.0 HB2 A:TRP181 3.5 13.8 1.0 ND2 A:ASN174 3.6 10.8 1.0 O1 A:KOZ301 3.7 11.6 1.0 CG A:GLU184 3.8 11.8 1.0 CB A:TRP181 3.9 11.5 1.0 OE2 A:GLU184 3.9 11.9 1.0 C4 A:KOZ301 4.0 13.5 1.0 C6 A:KOZ301 4.0 15.8 1.0 HG2 A:GLU184 4.1 14.2 1.0 CD A:GLU184 4.1 11.9 1.0 O A:HOH486 4.2 38.5 1.0 C A:GLY182 4.3 11.7 1.0 H A:GLU184 4.4 13.8 1.0 O A:HOH522 4.5 18.6 1.0 C5 A:KOZ301 4.5 14.5 1.0 C A:TRP181 4.5 11.8 1.0 O A:TRP181 4.6 14.1 1.0 H61 A:KOZ301 4.7 18.9 1.0 HA A:ARG183 4.8 14.9 1.0 N A:GLY182 4.8 11.4 1.0 N A:GLU184 4.8 11.5 1.0 CG A:TRP181 4.8 11.8 1.0 O A:HOH475 4.9 27.5 1.0 CA A:TRP181 4.9 11.7 1.0 O A:HOH631 4.9 33.6 1.0 CG A:ASN174 4.9 9.7 1.0 O A:HOH680 4.9 38.7 1.0 OE1 A:GLU184 4.9 13.3 1.0 CB A:GLU184 5.0 11.5 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl302 b:20.9 occ:1.00 O A:HOH512 2.6 30.3 1.0 HD21 A:ASN160 2.8 12.5 1.0 H121 A:KOZ301 2.9 13.5 1.0 HE A:ARG162 3.2 14.0 1.0 H191 A:KOZ301 3.3 14.3 1.0 HG2 A:ARG162 3.3 13.2 1.0 OD1 A:ASN160 3.4 12.0 1.0 HD2 A:ARG144 3.5 17.3 1.0 ND2 A:ASN160 3.6 10.4 1.0 NE A:ARG162 3.6 11.7 1.0 HB2 A:ARG144 3.6 14.7 1.0 C12 A:KOZ301 3.8 11.2 1.0 H101 A:KOZ301 3.8 15.0 1.0 CG A:ASN160 3.9 10.1 1.0 HB3 A:ARG144 3.9 14.7 1.0 C19 A:KOZ301 3.9 11.9 1.0 O A:HOH447 3.9 25.0 0.5 HH21 A:ARG162 4.0 14.2 1.0 HD3 A:ARG162 4.1 13.7 1.0 CG A:ARG162 4.1 10.9 1.0 HH11 A:ARG144 4.2 25.7 1.0 CD A:ARG162 4.2 11.4 1.0 CZ A:ARG162 4.2 11.6 1.0 CB A:ARG144 4.2 12.2 1.0 HD3 A:ARG144 4.2 17.3 1.0 CD A:ARG144 4.3 14.4 1.0 NH2 A:ARG162 4.3 11.8 1.0 HD22 A:ASN160 4.3 12.5 1.0 HG3 A:ARG162 4.5 13.2 1.0 O4 A:KOZ301 4.5 10.3 1.0 C13 A:KOZ301 4.5 12.2 1.0 C14 A:KOZ301 4.5 11.7 1.0 C18 A:KOZ301 4.7 12.0 1.0 F3 A:KOZ301 4.7 12.6 1.0 C10 A:KOZ301 4.7 12.5 1.0 H32 A:KOZ301 4.7 17.2 1.0 N1 A:KOZ301 4.8 11.6 1.0 CG A:ARG144 4.9 12.6 1.0 H41 A:KOZ301 4.9 12.4 1.0 HH22 A:ARG162 4.9 14.2 1.0 O A:HOH552 5.0 32.8 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.