Fluorine in PDB 5h9p: Crystal Structure of Human Galectin-3 Crd in Complex with TD139

The structure of Crystal Structure of Human Galectin-3 Crd in Complex with TD139, PDB code: 5h9p was solved by T.J.Hsieh, H.Y.Lin, C.H.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.07 / 2.04
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.168, 57.145, 63.651, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 19.5

The binding sites of Fluorine atom in the Crystal Structure of Human Galectin-3 Crd in Complex with TD139 (pdb code 5h9p). 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 TD139, PDB code: 5h9p:
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 TD139


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 TD139 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:73.7 occ:1.00 F18 A:TD2301 0.0 73.7 1.0 C14 A:TD2301 1.3 68.9 1.0 C13 A:TD2301 2.4 57.1 1.0 C15 A:TD2301 2.4 70.0 1.0 C12 A:TD2301 3.6 59.3 1.0 C16 A:TD2301 3.6 63.1 1.0 C17 A:TD2301 4.1 54.1 1.0 CD A:ARG186 4.8 30.2 1.0 C9 A:TD2301 4.9 51.0 1.0 NE A:ARG186 5.0 36.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Galectin-3 Crd in Complex with TD139


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 TD139 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:37.0 occ:1.00 F28 A:TD2301 0.0 37.0 1.0 C26 A:TD2301 1.4 28.7 1.0 C25 A:TD2301 2.4 32.4 1.0 C27 A:TD2301 2.4 26.9 1.0 C A:ILE145 3.0 22.1 1.0 O A:ILE145 3.2 18.1 1.0 N A:ALA146 3.2 21.7 1.0 CB A:ALA146 3.3 18.8 1.0 CG A:ARG144 3.3 36.5 1.0 N A:ILE145 3.3 29.1 1.0 CB A:ARG144 3.5 25.5 1.0 CA A:ILE145 3.5 19.4 1.0 ND2 A:ASN160 3.5 17.0 1.0 C A:ARG144 3.5 25.5 1.0 C24 A:TD2301 3.6 44.3 1.0 C22 A:TD2301 3.6 40.1 1.0 CD A:ARG144 3.7 40.5 1.0 CA A:ALA146 3.8 20.1 1.0 O A:ARG144 3.9 24.8 1.0 NE A:ARG144 4.1 51.0 1.0 C23 A:TD2301 4.1 46.0 1.0 CA A:ARG144 4.1 31.5 1.0 CA A:GLY238 4.2 26.3 1.0 O A:SER237 4.4 20.1 1.0 O A:HOH428 4.5 35.7 1.0 CG A:ASN160 4.6 21.4 1.0 OG A:SER237 4.7 30.9 1.0 C A:SER237 4.7 26.4 1.0 N A:GLY238 4.7 26.6 1.0 CZ A:ARG144 4.9 54.2 1.0 C10 A:TD2301 4.9 38.1 1.0

T.J.Hsieh, H.Y.Lin, Z.Tu, T.C.Lin, S.C.Wu, Y.Y.Tseng, F.T.Liu, S.T.Danny Hsu, C.H.Lin. Dual Thio-Digalactoside-Binding Modes of Human Galectins As the Structural Basis For the Design of Potent and Selective Inhibitors Sci Rep V. 6 29457 2016.
ISSN: ESSN 2045-2322
PubMed: 27416897
DOI: 10.1038/SREP29457