Chlorine in PDB 6qlu: Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8, PDB code: 6qlu 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)	27.61 / 1.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.906, 57.682, 62.895, 90.00, 90.00, 90.00
R / Rfree (%)	12.4 / 14.9

The structure of Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8 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-8 (pdb code 6qlu). 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-8, PDB code: 6qlu:

Chlorine binding site 1 out of 1 in the Galectin-3C in Complex with Fluoroaryltriazole Monothiogalactoside Derivative-8


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-8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:19.9 occ:1.00 O A:HOH473 2.7 30.7 1.0 HD21 A:ASN160 2.9 8.4 1.0 H181 A:J62301 3.1 10.7 1.0 HG2 A:ARG162 3.1 8.8 1.0 HE A:ARG162 3.2 9.3 1.0 H211 A:J62301 3.3 10.1 1.0 OD1 A:ASN160 3.5 8.1 1.0 HB2 A:ARG144 3.5 10.0 1.0 HD2 A:ARG144 3.5 14.5 1.0 ND2 A:ASN160 3.6 7.0 1.0 NE A:ARG162 3.6 7.7 1.0 HB3 A:ARG144 3.8 10.0 1.0 C21 A:J62301 3.8 8.4 1.0 C18 A:J62301 3.9 8.9 1.0 HD3 A:ARG162 3.9 9.2 1.0 CG A:ARG162 4.0 7.3 1.0 CG A:ASN160 4.0 6.1 1.0 HD3 A:ARG144 4.0 14.5 1.0 H281 A:J62301 4.0 12.6 1.0 CD A:ARG162 4.1 7.7 1.0 CB A:ARG144 4.1 8.3 1.0 HH21 A:ARG162 4.1 10.1 1.0 CD A:ARG144 4.2 12.1 1.0 HH21 A:ARG144 4.2 25.7 1.0 CZ A:ARG162 4.3 8.2 1.0 O A:HOH589 4.3 34.3 1.0 HD22 A:ASN160 4.3 8.4 1.0 HG3 A:ARG162 4.4 8.8 1.0 C20 A:J62301 4.4 8.2 1.0 NH2 A:ARG162 4.4 8.4 1.0 C22 A:J62301 4.5 10.2 1.0 H221 A:J62301 4.5 12.2 1.0 C19 A:J62301 4.5 8.8 1.0 O A:HOH565 4.7 24.6 1.0 O15 A:J62301 4.7 6.8 1.0 CG A:ARG144 4.7 10.6 1.0 HB3 A:ARG162 4.9 8.7 1.0 O A:HOH533 4.9 33.3 1.0 HA A:ARG162 5.0 7.8 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