Fluorine in PDB 8itx: Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor

The structure of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8itx was solved by S.Jinal, K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.11 / 1.12
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	34.35, 43.34, 48.15, 111.12, 105.87, 90.42
R / Rfree (%)	19.3 / 21.1

The structure of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

8 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor (pdb code 8itx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8itx:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule 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 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:14.6 occ:1.00 F1 A:SXP302 0.0 14.6 1.0 C29 A:SXP302 1.3 12.7 1.0 C28 A:SXP302 2.3 14.1 1.0 C30 A:SXP302 2.4 12.3 1.0 H35 A:SXP302 2.6 13.2 0.0 CL A:SXP302 2.9 18.6 0.5 C A:ILE145 3.2 10.1 1.0 CG A:ARG144 3.2 13.0 1.0 CB A:ARG144 3.3 12.2 1.0 O A:ILE145 3.4 10.1 1.0 CD A:ARG144 3.5 14.5 1.0 ND2 A:ASN160 3.5 9.9 1.0 N A:ILE145 3.5 11.2 1.0 N A:ALA146 3.5 10.4 1.0 CB A:ALA146 3.5 11.1 1.0 C27 A:SXP302 3.6 18.1 1.0 C25 A:SXP302 3.6 12.5 1.0 CA A:ILE145 3.8 10.5 1.0 C A:ARG144 3.8 10.9 1.0 CA A:ALA146 4.0 10.1 1.0 C26 A:SXP302 4.1 16.5 1.0 CA A:ARG144 4.1 11.1 1.0 NE A:ARG144 4.2 17.4 1.0 O A:ARG144 4.3 12.2 1.0 O A:HOH505 4.5 7.7 1.0 F A:SXP302 4.6 23.0 1.0 CG A:ASN160 4.6 9.8 1.0 CA A:GLY238 4.7 13.4 1.0 O A:SER237 4.8 11.8 1.0 OG A:SER237 4.8 13.6 0.5 CL A:CL301 4.8 37.7 1.0 C24 A:SXP302 4.8 10.7 1.0 H33 A:SXP302 4.9 13.2 0.0 CZ A:ARG144 5.0 20.9 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule 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 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:23.0 occ:1.00 F A:SXP302 0.0 23.0 1.0 C27 A:SXP302 1.3 18.1 1.0 C28 A:SXP302 2.3 14.1 1.0 C26 A:SXP302 2.3 16.5 1.0 H34 A:SXP302 2.6 13.2 0.0 CL A:SXP302 2.8 18.6 0.5 C29 A:SXP302 3.6 12.7 1.0 C25 A:SXP302 3.6 12.5 1.0 OG A:SER237 3.7 13.6 0.5 CB A:SER237 3.9 13.9 0.5 C30 A:SXP302 4.1 12.3 1.0 CB A:SER237 4.1 13.9 0.5 OG A:SER237 4.3 14.8 0.5 O A:HOH419 4.5 24.5 1.0 CZ A:ARG144 4.5 20.9 1.0 F1 A:SXP302 4.6 14.6 1.0 NH1 A:ARG144 4.6 24.8 1.0 NH2 A:ARG144 4.7 20.4 1.0 C24 A:SXP302 4.8 10.7 1.0 NE A:ARG144 4.8 17.4 1.0 H34 B:SXP302 4.9 13.2 0.0 H11A A:PZE303 5.0 13.2 0.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:16.8 occ:1.00 F1 B:SXP302 0.0 16.8 1.0 C29 B:SXP302 1.3 16.6 1.0 C28 B:SXP302 2.3 16.4 1.0 C30 B:SXP302 2.3 15.0 1.0 H35 B:SXP302 2.5 13.2 0.0 CL B:SXP302 2.9 19.8 0.5 C B:ILE145 3.2 10.9 1.0 CG B:ARG144 3.2 15.7 1.0 CB B:ARG144 3.4 13.4 1.0 N B:ALA146 3.4 11.7 1.0 O B:ILE145 3.4 11.5 1.0 N B:ILE145 3.5 11.7 1.0 CB B:ALA146 3.5 13.3 1.0 CD B:ARG144 3.5 15.6 1.0 C27 B:SXP302 3.6 18.1 1.0 C25 B:SXP302 3.6 15.7 1.0 CA B:ILE145 3.7 11.3 1.0 C B:ARG144 3.7 13.0 1.0 ND2 B:ASN160 3.8 12.3 1.0 CA B:ALA146 4.0 11.4 1.0 O B:ARG144 4.1 14.4 1.0 C26 B:SXP302 4.1 17.4 1.0 NE B:ARG144 4.1 19.3 1.0 CA B:ARG144 4.2 12.3 1.0 CA B:GLY238 4.4 15.1 1.0 OG B:SER237 4.5 22.4 1.0 O B:SER237 4.5 14.4 1.0 F B:SXP302 4.6 21.4 1.0 H33 B:SXP302 4.7 13.2 0.0 CZ B:ARG144 4.7 26.1 1.0 NH2 B:ARG144 4.8 26.4 1.0 C24 B:SXP302 4.8 14.8 1.0 O B:HOH503 4.8 10.3 1.0 C B:SER237 4.8 13.9 1.0 N B:GLY238 4.9 15.2 1.0 CG B:ASN160 4.9 11.9 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:21.4 occ:1.00 F B:SXP302 0.0 21.4 1.0 C27 B:SXP302 1.3 18.1 1.0 C28 B:SXP302 2.3 16.4 1.0 C26 B:SXP302 2.3 17.4 1.0 H34 B:SXP302 2.6 13.2 0.0 CL B:SXP302 2.8 19.8 0.5 C25 B:SXP302 3.5 15.7 1.0 C29 B:SXP302 3.5 16.6 1.0 NH1 B:ARG144 3.8 28.8 1.0 CZ B:ARG144 4.0 26.1 1.0 OG B:SER237 4.0 22.4 1.0 C30 B:SXP302 4.0 15.0 1.0 NH2 B:ARG144 4.1 26.4 1.0 CB B:SER237 4.4 18.6 1.0 NE B:ARG144 4.6 19.3 1.0 F1 B:SXP302 4.6 16.8 1.0 C24 B:SXP302 4.7 14.8 1.0 O B:HOH487 4.7 26.3 1.0 O B:HOH419 4.9 28.3 1.0

J.J.Swidorski, B.B.Beno, C.Liu, D.Yoon, K.Ghosh, H.Sale, D.Shah, K.Acharya, J.Yanchunas, B.Ellsworth, D.Cheng, A.Regueiro-Ren. Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis To Be Published.