Chlorine in PDB 6qls: Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 6

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 6, PDB code: 6qls 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)	22.84 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.481, 58.600, 63.128, 90.00, 90.00, 90.00
R / Rfree (%)	13.6 / 16

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

Chlorine binding site 1 out of 1 in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 6


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 Fluoroaryltriazole Monothiogalactoside Derivative 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:22.7 occ:1.00 O A:HOH466 2.8 36.3 1.0 HD21 A:ASN160 2.9 10.5 1.0 H241 A:HRK301 3.0 12.4 1.0 HG2 A:ARG162 3.2 10.8 1.0 O A:HOH602 3.3 26.9 0.5 HE A:ARG162 3.4 11.4 1.0 H271 A:HRK301 3.4 12.8 1.0 HD2 A:ARG144 3.4 20.0 1.0 OD1 A:ASN160 3.6 9.7 1.0 HB2 A:ARG144 3.6 14.2 1.0 NE A:ARG162 3.7 9.5 1.0 ND2 A:ASN160 3.7 8.8 1.0 HB3 A:ARG144 3.8 14.2 1.0 C24 A:HRK301 3.8 10.3 1.0 H201 A:HRK301 3.9 13.2 1.0 HD3 A:ARG162 3.9 12.1 1.0 C27 A:HRK301 4.0 10.7 1.0 CG A:ARG162 4.0 9.0 1.0 HD3 A:ARG144 4.0 20.0 1.0 CG A:ASN160 4.1 7.5 1.0 CB A:ARG144 4.1 11.9 1.0 CD A:ARG162 4.1 10.1 1.0 CD A:ARG144 4.1 16.7 1.0 HH21 A:ARG162 4.2 11.8 1.0 CZ A:ARG162 4.2 9.1 1.0 HH11 A:ARG144 4.3 29.4 1.0 HD22 A:ASN160 4.4 10.5 1.0 HG3 A:ARG162 4.4 10.8 1.0 NH2 A:ARG162 4.5 9.8 1.0 C25 A:HRK301 4.5 11.7 1.0 C26 A:HRK301 4.5 12.2 1.0 O A:HOH473 4.6 36.1 1.0 H281 A:HRK301 4.7 14.8 1.0 C28 A:HRK301 4.7 12.4 1.0 O A:HOH602 4.7 19.8 0.5 CG A:ARG144 4.7 13.1 1.0 O01 A:HRK301 4.7 9.4 1.0 O A:HOH444 4.8 35.4 1.0 C20 A:HRK301 4.9 11.0 1.0 O A:HOH639 4.9 35.1 1.0 N23 A:HRK301 4.9 11.0 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