Fluorine in PDB 5e8a: Crystal Structure of Human Galectin-3 Crd in Complex with 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor, PDB code: 5e8a 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)	43.08 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.907, 58.407, 63.808, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 17.5

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with 4- 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 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor (pdb code 5e8a). 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 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor, PDB code: 5e8a:
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 4- 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 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:30.9 occ:0.90 F A:5KS302 0.0 30.9 0.9 CG A:5KS302 1.4 24.1 0.9 CH A:5KS302 2.4 22.2 0.9 CF A:5KS302 2.4 26.2 0.9 CA A:GLY238 3.2 14.4 1.0 N A:GLY238 3.3 14.1 1.0 OG A:SER237 3.3 21.5 1.0 C A:SER237 3.6 12.8 1.0 CI A:5KS302 3.6 18.5 0.9 CE A:5KS302 3.7 23.8 0.9 CG A:ARG144 3.8 20.4 1.0 NE A:ARG144 3.8 38.9 1.0 O A:SER237 3.9 12.4 1.0 CB A:SER237 3.9 17.2 1.0 CD A:5KS302 4.1 21.6 0.9 CD A:ARG144 4.2 32.1 1.0 N A:ALA146 4.2 10.8 1.0 CB A:ALA146 4.2 13.2 1.0 O A:HOH479 4.3 54.4 1.0 CA A:SER237 4.4 12.4 1.0 CZ A:ARG144 4.4 45.0 1.0 C A:ILE145 4.5 11.5 1.0 O A:ARG144 4.5 15.4 1.0 C A:GLY238 4.6 14.3 1.0 NH2 A:ARG144 4.7 47.5 1.0 CA A:ILE145 4.7 11.8 1.0 O A:HOH486 4.7 21.9 1.0 C A:ARG144 4.7 14.4 1.0 CB A:ARG144 4.7 16.1 1.0 N A:ILE145 4.8 12.8 1.0 CA A:ALA146 4.9 9.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Galectin-3 Crd in Complex with 4- 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 4- Fluophenyl-1,2,3-Triazolyl Thiodigalactoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:65.5 occ:0.90 F' A:5KS302 0.0 65.5 0.9 CG' A:5KS302 1.4 60.1 0.9 CH' A:5KS302 2.4 58.3 0.9 CF' A:5KS302 2.4 58.8 0.9 CI' A:5KS302 3.7 55.6 0.9 CE' A:5KS302 3.7 56.1 0.9 CD' A:5KS302 4.2 52.7 0.9 CD A:ARG186 5.0 20.6 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