Chlorine in PDB 6qlr: Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 5

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 5, PDB code: 6qlr 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)	31.35 / 0.97
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.778, 57.822, 62.707, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 15.6

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

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 5 (pdb code 6qlr). 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 5, PDB code: 6qlr:

Chlorine binding site 1 out of 1 in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 5


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 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:19.0 occ:1.00 O A:HOH402 2.4 32.4 1.0 H181 A:J4N301 2.8 10.4 1.0 HD21 A:ASN160 2.9 8.9 1.0 H271 A:J4N301 3.2 11.4 1.0 HD2 A:ARG144 3.2 20.2 1.0 HE A:ARG162 3.3 11.2 1.0 OD1 A:ASN160 3.4 8.6 1.0 HG2 A:ARG162 3.4 10.1 1.0 ND2 A:ASN160 3.6 7.4 1.0 NE A:ARG162 3.7 9.4 1.0 HB2 A:ARG144 3.7 12.0 1.0 C18 A:J4N301 3.7 8.6 1.0 HH11 A:ARG144 3.7 31.6 1.0 H301 A:J4N301 3.7 13.0 1.0 CG A:ASN160 3.9 7.1 1.0 HB3 A:ARG144 3.9 12.0 1.0 C27 A:J4N301 3.9 9.5 1.0 HH21 A:ARG162 3.9 11.0 1.0 HD3 A:ARG144 3.9 20.2 1.0 CD A:ARG144 4.0 16.9 1.0 CZ A:ARG162 4.2 8.9 1.0 HD3 A:ARG162 4.2 10.4 1.0 CB A:ARG144 4.2 10.0 1.0 CG A:ARG162 4.2 8.4 1.0 NH2 A:ARG162 4.3 9.2 1.0 CD A:ARG162 4.3 8.7 1.0 HD22 A:ASN160 4.3 8.9 1.0 O15 A:J4N301 4.3 7.4 1.0 C19 A:J4N301 4.4 9.9 1.0 NH1 A:ARG144 4.5 26.3 1.0 C20 A:J4N301 4.5 10.0 1.0 O A:HOH602 4.5 38.5 1.0 HG3 A:ARG162 4.5 10.1 1.0 O A:HOH475 4.6 37.9 1.0 C25 A:J4N301 4.7 9.6 1.0 CG A:ARG144 4.7 13.3 1.0 F26 A:J4N301 4.7 10.4 1.0 C30 A:J4N301 4.7 10.8 1.0 N17 A:J4N301 4.8 9.0 1.0 H151 A:J4N301 4.8 8.9 1.0 H311 A:J4N301 4.9 15.9 1.0 HH22 A:ARG162 4.9 11.0 1.0 HE2 A:HIS158 5.0 8.8 1.0 HH12 A:ARG144 5.0 31.6 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