Chlorine in PDB 6qlq: Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 4

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 4, PDB code: 6qlq 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)	28.74 / 1.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.120, 57.486, 62.668, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 18.3

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 4 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 4 (pdb code 6qlq). 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 4, PDB code: 6qlq:

Chlorine binding site 1 out of 1 in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:29.0 occ:1.00 HD21 B:ASN160 2.8 12.4 1.0 H191 B:J4E302 3.0 15.6 1.0 HG2 B:ARG162 3.1 11.2 1.0 H161 B:J4E302 3.2 16.6 1.0 HE B:ARG162 3.4 13.0 1.0 HB2 B:ARG144 3.4 15.8 1.0 HD2 B:ARG144 3.4 27.4 1.0 OD1 B:ASN160 3.5 11.2 1.0 ND2 B:ASN160 3.6 10.4 1.0 HB3 B:ARG144 3.6 15.8 1.0 NE B:ARG162 3.7 10.9 1.0 HD3 B:ARG144 3.8 27.4 1.0 C19 B:J4E302 3.8 13.0 1.0 O B:HOH558 3.9 38.9 1.0 CB B:ARG144 3.9 13.2 1.0 CG B:ARG162 3.9 9.3 1.0 CG B:ASN160 4.0 10.1 1.0 CD B:ARG144 4.0 22.9 1.0 HD3 B:ARG162 4.0 12.9 1.0 HH11 B:ARG144 4.1 43.7 1.0 H201 B:J4E302 4.1 16.2 1.0 CD B:ARG162 4.2 10.7 1.0 C16 B:J4E302 4.2 13.8 1.0 HD22 B:ASN160 4.3 12.4 1.0 C20 B:J4E302 4.3 13.5 1.0 HH21 B:ARG162 4.4 14.3 1.0 HG3 B:ARG162 4.4 11.2 1.0 H271 B:J4E302 4.4 21.0 1.0 CZ B:ARG162 4.4 11.5 1.0 CG B:ARG144 4.6 16.8 1.0 C18 B:J4E302 4.6 13.5 1.0 NH2 B:ARG162 4.7 11.9 1.0 C17 B:J4E302 4.8 14.3 1.0 HA B:ARG162 4.9 11.3 1.0 HB3 B:ARG162 4.9 12.7 1.0 NH1 B:ARG144 4.9 36.4 1.0 O13 B:J4E302 5.0 11.2 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