Chlorine in PDB 6qlo: Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1

The structure of Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1, PDB code: 6qlo was solved by R.Kumar, K.Peterson, 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)	42.55 / 1.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.392, 57.790, 62.858, 90.00, 90.00, 90.00
R / Rfree (%)	13.3 / 15.4

The structure of Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1 (pdb code 6qlo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1, PDB code: 6qlo:

Chlorine binding site 1 out of 1 in the Galectin-3C in Complex with Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1


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 Substituted Fluoroaryltriazole Monothiogalactoside Derivative 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:24.9 occ:1.00 O A:HOH552 2.9 38.5 1.0 HD21 A:ASN160 2.9 11.2 1.0 H181 A:J5E301 3.0 14.7 1.0 H211 A:J5E301 3.2 15.2 1.0 HG2 A:ARG162 3.3 11.7 1.0 HE A:ARG162 3.3 12.7 1.0 HD2 A:ARG144 3.4 21.2 1.0 OD1 A:ASN160 3.4 10.4 1.0 ND2 A:ASN160 3.6 9.3 1.0 HB2 A:ARG144 3.6 14.3 1.0 NE A:ARG162 3.7 10.5 1.0 H301 A:J5E301 3.9 17.0 1.0 HB3 A:ARG144 3.9 14.3 1.0 C18 A:J5E301 3.9 12.2 1.0 CG A:ASN160 3.9 8.7 1.0 C21 A:J5E301 4.0 12.7 1.0 HH21 A:ARG144 4.0 33.3 1.0 HH21 A:ARG162 4.1 13.9 1.0 HD3 A:ARG144 4.1 21.2 1.0 CD A:ARG144 4.1 17.7 1.0 HD3 A:ARG162 4.1 12.8 1.0 CG A:ARG162 4.1 9.7 1.0 CB A:ARG144 4.2 11.9 1.0 H151 A:J5E301 4.2 12.0 1.0 CD A:ARG162 4.2 10.6 1.0 CZ A:ARG162 4.3 10.9 1.0 HD22 A:ASN160 4.3 11.2 1.0 NH2 A:ARG162 4.4 11.6 1.0 HG3 A:ARG162 4.5 11.7 1.0 O15 A:J5E301 4.5 10.0 1.0 C19 A:J5E301 4.5 13.4 1.0 C20 A:J5E301 4.6 12.5 1.0 F23 A:J5E301 4.6 14.1 1.0 C22 A:J5E301 4.6 12.8 1.0 CG A:ARG144 4.8 13.8 1.0 NH2 A:ARG144 4.8 27.7 1.0 C30 A:J5E301 4.9 14.2 1.0 N17 A:J5E301 5.0 12.0 1.0 O A:HOH544 5.0 27.1 1.0

R.Kumar, M.M.Ignjatovic, K.Peterson, M.Olsson, H.Leffler, U.Ryde, U.J.Nilsson, D.T.Logan. Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight Into Solvation Effects and Multipolar Interactions. Chemmedchem V. 14 1528 2019.
ISSN: ESSN 1860-7187
PubMed: 31246331
DOI: 10.1002/CMDC.201900293