Fluorine in PDB 8iu1: Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor

The structure of Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8iu1 was solved by S.Jinal, K.Amit, K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 1.97
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	110.67, 110.67, 110.67, 90, 90, 90
R / Rfree (%)	17.3 / 21.5

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

Chlorine	(Cl)	2 atoms
Magnesium	(Mg)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor (pdb code 8iu1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8iu1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Mouse 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 Mouse Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:70.4 occ:1.00 F2 A:QB2301 0.0 70.4 1.0 C20 A:QB2301 1.4 80.3 1.0 C19 A:QB2301 2.5 68.7 1.0 C21 A:QB2301 2.5 70.9 1.0 H17 A:QB2301 2.8 70.0 1.0 F1 A:QB2301 2.8 82.2 1.0 CG A:ARG158 3.3 60.1 1.0 CB A:ARG158 3.4 52.0 1.0 CB A:VAL160 3.4 56.4 1.0 CG1 A:VAL160 3.4 61.7 1.0 C A:ILE159 3.5 51.8 1.0 CD A:ARG158 3.5 67.8 1.0 O A:ILE159 3.5 50.6 1.0 ND2 A:ASN174 3.6 44.4 1.0 N A:VAL160 3.6 48.4 1.0 C18 A:QB2301 3.7 66.4 1.0 N A:ILE159 3.7 53.5 1.0 C16 A:QB2301 3.8 59.8 1.0 NE A:ARG158 3.8 76.7 1.0 O A:HOH471 3.9 57.9 1.0 C A:ARG158 4.0 56.8 1.0 CA A:ILE159 4.0 56.5 1.0 CA A:VAL160 4.0 47.1 1.0 CA A:ARG158 4.3 54.0 1.0 C17 A:QB2301 4.3 64.6 1.0 CZ A:ARG158 4.3 87.3 1.0 O A:ARG158 4.5 56.6 1.0 NH1 A:ARG158 4.5 80.7 1.0 CG A:ASN174 4.5 46.7 1.0 CA A:GLY252 4.7 53.3 1.0 CG2 A:VAL160 4.7 57.0 1.0 F A:QB2301 4.8 76.0 1.0 C15 A:QB2301 4.9 48.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Mouse 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 Mouse Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:82.2 occ:1.00 F1 A:QB2301 0.0 82.2 1.0 C19 A:QB2301 1.3 68.7 1.0 C18 A:QB2301 2.3 66.4 1.0 C20 A:QB2301 2.4 80.3 1.0 F A:QB2301 2.6 76.0 1.0 F2 A:QB2301 2.8 70.4 1.0 CG1 A:VAL160 3.4 61.7 1.0 NE A:ARG158 3.4 76.7 1.0 CZ A:ARG158 3.5 87.3 1.0 NH2 A:ARG158 3.5 88.8 1.0 C17 A:QB2301 3.6 64.6 1.0 C21 A:QB2301 3.6 70.9 1.0 N A:GLY252 3.6 52.4 1.0 CA A:GLY252 3.7 53.3 1.0 CB A:SER251 3.9 54.6 1.0 C16 A:QB2301 4.1 59.8 1.0 C A:SER251 4.1 60.0 1.0 CD A:ARG158 4.2 67.8 1.0 NH1 A:ARG158 4.2 80.7 1.0 CG A:ARG158 4.3 60.1 1.0 CB A:VAL160 4.4 56.4 1.0 H16 A:QB2301 4.5 63.7 1.0 H17 A:QB2301 4.5 70.0 1.0 O A:SER251 4.6 53.0 1.0 CA A:SER251 4.7 54.0 1.0 N A:VAL160 4.8 48.4 1.0 OG A:SER251 4.8 77.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Mouse 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 Mouse Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:76.0 occ:1.00 F A:QB2301 0.0 76.0 1.0 C18 A:QB2301 1.3 66.4 1.0 C19 A:QB2301 2.3 68.7 1.0 C17 A:QB2301 2.4 64.6 1.0 F1 A:QB2301 2.6 82.2 1.0 H16 A:QB2301 2.6 63.7 1.0 NH2 A:ARG158 3.4 88.8 1.0 C16 A:QB2301 3.6 59.8 1.0 C20 A:QB2301 3.6 80.3 1.0 CZ A:ARG158 4.0 87.3 1.0 C21 A:QB2301 4.1 70.9 1.0 NH1 A:ARG158 4.3 80.7 1.0 O A:HOH446 4.5 76.7 1.0 CG1 A:VAL160 4.5 61.7 1.0 CB A:SER251 4.6 54.6 1.0 NE A:ARG158 4.7 76.7 1.0 C15 A:QB2301 4.7 48.3 1.0 F2 A:QB2301 4.8 70.4 1.0 OG A:SER251 5.0 77.1 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.