Fluorine in PDB 5e89: Crystal Structure of Human Galectin-3 Crd in Complex with 3- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with 3- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor, PDB code: 5e89 was solved by P.M.Collins, H.Blanchard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.01 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.045, 58.298, 63.728, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 19

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with 3- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with 3- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor (pdb code 5e89). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Galectin-3 Crd in Complex with 3- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor, PDB code: 5e89:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Galectin-3 Crd in Complex with 3- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Galectin-3 Crd in Complex with 3- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:48.2 occ:0.70 F18 A:TD2302 0.0 48.2 0.7 C14 A:TD2302 1.4 42.6 0.7 C13 A:TD2302 2.3 36.9 0.7 C15 A:TD2302 2.5 44.7 0.7 ND2 A:ASN166 2.7 25.3 0.5 OE1 A:GLU165 3.3 22.9 1.0 O A:HOH419 3.4 22.1 1.0 CD A:GLU165 3.5 22.0 1.0 C12 A:TD2302 3.6 35.7 0.7 CG A:GLU165 3.6 20.7 1.0 C16 A:TD2302 3.7 43.3 0.7 CG A:ASN166 3.7 23.3 0.5 OE2 A:GLU165 4.1 22.2 1.0 C17 A:TD2302 4.1 38.7 0.7 CB A:ASN166 4.2 21.1 0.5 CB A:ASN166 4.3 21.5 0.5 ND2 A:ASN166 4.6 24.6 0.5 OD1 A:ASN166 4.6 26.1 0.5 C9 A:TD2302 4.7 31.1 0.7 O A:GLU165 4.8 18.9 1.0 NH1 A:ARG186 4.8 19.8 1.0 CB A:GLU165 4.9 18.6 1.0 O A:HOH472 4.9 30.3 1.0 C A:GLU165 4.9 19.0 1.0 C8 A:TD2302 5.0 28.1 0.7 CG A:ASN166 5.0 22.8 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Galectin-3 Crd in Complex with 3- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Galectin-3 Crd in Complex with 3- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:24.1 occ:0.70 F28 A:TD2302 0.0 24.1 0.7 C26 A:TD2302 1.3 20.8 0.7 C25 A:TD2302 2.3 24.3 0.7 C27 A:TD2302 2.4 17.5 0.7 CG A:ARG144 3.2 19.9 1.0 CB A:ALA146 3.3 11.8 1.0 C A:ILE145 3.4 12.3 1.0 CD A:ARG144 3.5 25.1 1.0 CB A:ARG144 3.5 16.2 1.0 O A:ILE145 3.5 11.6 1.0 N A:ALA146 3.5 11.2 1.0 C24 A:TD2302 3.6 25.6 0.7 C22 A:TD2302 3.6 19.2 0.7 ND2 A:ASN160 3.7 13.4 1.0 N A:ILE145 3.7 13.5 1.0 C A:ARG144 3.9 14.6 1.0 CA A:ILE145 3.9 13.0 1.0 NE A:ARG144 3.9 28.9 1.0 CA A:ALA146 4.0 10.9 1.0 C23 A:TD2302 4.1 23.2 0.7 O A:ARG144 4.2 15.1 1.0 CA A:ARG144 4.3 15.1 1.0 CA A:GLY238 4.3 14.3 1.0 O A:HOH526 4.4 19.3 0.7 OG A:SER237 4.5 17.1 1.0 O A:HOH475 4.5 11.8 0.3 O A:SER237 4.5 12.5 1.0 CZ A:ARG144 4.6 31.9 1.0 N A:GLY238 4.7 13.8 1.0 C A:SER237 4.8 13.2 1.0 CG A:ASN160 4.8 10.7 1.0 C10 A:TD2302 4.9 17.4 0.7 NH1 A:ARG144 4.9 32.9 1.0

T.Delaine, P.Collins, A.Mackinnon, G.Sharma, J.Stegmayr, V.K.Rajput, S.Mandal, I.Cumpstey, A.Larumbe, B.A.Salameh, B.Kahl-Knutsson, H.Van Hattum, M.Van Scherpenzeel, R.J.Pieters, T.Sethi, H.Schambye, S.Oredsson, H.Leffler, H.Blanchard, U.J.Nilsson. Galectin-3-Binding Glycomimetics That Strongly Reduce Bleomycin-Induced Lung Fibrosis and Modulate Intracellular Glycan Recognition. Chembiochem V. 17 1759 2016.
ISSN: ESSN 1439-7633
PubMed: 27356186
DOI: 10.1002/CBIC.201600285