Fluorine in PDB 8ilu: 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: 8ilu was solved by A.Kumar, S.Jinal, S.Raman, K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.43 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.73, 49.6, 60.55, 90, 94.16, 90
R / Rfree (%)	16.4 / 22.9

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

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor (pdb code 8ilu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8ilu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 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:40.0 occ:1.00 F2 A:Q1L301 0.0 40.0 1.0 C7 A:Q1L301 1.3 31.5 1.0 C8 A:Q1L301 2.3 27.0 1.0 C6 A:Q1L301 2.4 28.1 1.0 H7 A:Q1L301 2.6 26.7 1.0 F1 A:Q1L301 2.7 39.1 1.0 C5 A:Q1L301 3.6 23.6 1.0 C3 A:Q1L301 3.6 22.4 1.0 C4 A:Q1L301 4.1 21.5 1.0 OG A:SER251 4.4 31.7 1.0 CG1 A:VAL160 4.4 11.7 0.5 F A:Q1L301 4.6 24.7 1.0 C2 A:Q1L301 4.8 18.5 1.0

Fluorine binding site 2 out of 6 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:39.1 occ:1.00 F1 A:Q1L301 0.0 39.1 1.0 C6 A:Q1L301 1.3 28.1 1.0 C5 A:Q1L301 2.2 23.6 1.0 C7 A:Q1L301 2.3 31.5 1.0 F A:Q1L301 2.5 24.7 1.0 F2 A:Q1L301 2.7 40.0 1.0 CA A:GLY252 3.4 19.5 1.0 C4 A:Q1L301 3.5 21.5 1.0 C8 A:Q1L301 3.5 27.0 1.0 N A:GLY252 3.5 20.5 1.0 CG1 A:VAL160 3.6 11.7 0.5 CD A:ARG158 3.7 37.3 1.0 CG A:ARG158 3.9 28.2 1.0 C3 A:Q1L301 4.0 22.4 1.0 NE A:ARG158 4.2 42.9 1.0 CB A:VAL160 4.3 16.2 0.5 C A:SER251 4.3 18.9 1.0 OG A:SER251 4.4 31.7 1.0 H6 A:Q1L301 4.4 22.1 1.0 H7 A:Q1L301 4.4 26.7 1.0 CG2 A:VAL160 4.5 16.8 0.5 CB A:VAL160 4.5 13.3 0.5 CZ A:ARG158 4.7 52.4 1.0 NH2 A:ARG158 4.7 51.4 1.0 O A:SER251 4.7 18.4 1.0 CB A:SER251 4.8 23.8 1.0 CB A:ARG158 4.8 20.8 1.0 C A:GLY252 4.8 20.2 1.0 N A:VAL160 4.9 13.0 1.0

Fluorine binding site 3 out of 6 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:24.7 occ:1.00 F A:Q1L301 0.0 24.7 1.0 C5 A:Q1L301 1.3 23.6 1.0 C6 A:Q1L301 2.3 28.1 1.0 C4 A:Q1L301 2.4 21.5 1.0 F1 A:Q1L301 2.5 39.1 1.0 H6 A:Q1L301 2.7 22.1 1.0 CG2 A:VAL160 3.0 16.8 0.5 CG A:ARG158 3.1 28.2 1.0 CB A:ARG158 3.2 20.8 1.0 NE A:ARG158 3.4 42.9 1.0 CD A:ARG158 3.4 37.3 1.0 ND2 A:ASN174 3.4 12.7 1.0 CB A:VAL160 3.4 16.2 0.5 O A:ILE159 3.5 13.0 1.0 C A:ILE159 3.5 14.1 1.0 C7 A:Q1L301 3.6 31.5 1.0 CB A:VAL160 3.6 13.3 0.5 CG1 A:VAL160 3.6 11.7 0.5 C3 A:Q1L301 3.7 22.4 1.0 N A:ILE159 3.7 15.0 1.0 N A:VAL160 3.8 13.0 1.0 C A:ARG158 3.8 17.9 1.0 CA A:ILE159 4.1 14.4 1.0 C8 A:Q1L301 4.1 27.0 1.0 CA A:ARG158 4.1 17.8 1.0 CZ A:ARG158 4.2 52.4 1.0 CA A:VAL160 4.2 15.2 0.5 CA A:VAL160 4.2 13.8 0.5 O A:ARG158 4.3 18.5 1.0 O A:HOH401 4.3 20.7 1.0 CA A:GLY252 4.4 19.5 1.0 CG A:ASN174 4.5 14.4 1.0 F2 A:Q1L301 4.6 40.0 1.0 CG1 A:VAL160 4.7 16.9 0.5 NH1 A:ARG158 4.7 42.6 1.0 CG2 A:VAL160 4.8 12.2 0.5 NH2 A:ARG158 4.9 51.4 1.0 C2 A:Q1L301 4.9 18.5 1.0 N A:GLY252 4.9 20.5 1.0

Fluorine binding site 4 out of 6 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 4 of Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:45.7 occ:1.00 F2 B:Q1L301 0.0 45.7 1.0 C7 B:Q1L301 1.3 37.1 1.0 C6 B:Q1L301 2.4 34.9 1.0 C8 B:Q1L301 2.4 30.3 1.0 H7 B:Q1L301 2.7 30.6 1.0 F1 B:Q1L301 2.8 46.5 1.0 C5 B:Q1L301 3.6 29.9 1.0 C3 B:Q1L301 3.6 26.1 1.0 O B:HOH492 3.9 36.5 1.0 C4 B:Q1L301 4.1 25.6 1.0 OG B:SER251 4.6 35.7 1.0 F B:Q1L301 4.7 27.2 1.0 NH1 B:ARG158 4.7 38.5 1.0 C2 B:Q1L301 4.8 20.0 1.0 CG1 B:VAL160 4.9 11.8 0.5

Fluorine binding site 5 out of 6 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 5 of Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:46.5 occ:1.00 F1 B:Q1L301 0.0 46.5 1.0 C6 B:Q1L301 1.3 34.9 1.0 C5 B:Q1L301 2.2 29.9 1.0 C7 B:Q1L301 2.4 37.1 1.0 F B:Q1L301 2.5 27.2 1.0 F2 B:Q1L301 2.8 45.7 1.0 CA B:GLY252 3.4 19.4 1.0 C4 B:Q1L301 3.5 25.6 1.0 N B:GLY252 3.6 18.1 1.0 CG1 B:VAL160 3.6 11.8 0.5 O B:HOH457 3.7 41.7 1.0 C8 B:Q1L301 3.7 30.3 1.0 CG2 B:VAL160 3.8 15.1 0.5 CG B:ARG158 4.0 25.9 1.0 C3 B:Q1L301 4.1 26.1 1.0 C B:SER251 4.1 16.5 1.0 OG B:SER251 4.2 35.7 1.0 CB B:VAL160 4.4 12.7 0.5 CB B:VAL160 4.4 15.0 0.5 H6 B:Q1L301 4.4 26.5 1.0 O B:SER251 4.5 14.8 1.0 H7 B:Q1L301 4.6 30.6 1.0 CD B:ARG158 4.6 35.4 1.0 CB B:SER251 4.6 23.3 1.0 NH1 B:ARG158 4.8 38.5 1.0 N B:VAL160 4.8 12.8 1.0 C B:GLY252 4.8 16.5 1.0 NE B:ARG158 4.8 33.2 1.0 O B:ARG158 4.8 18.3 1.0 CZ B:ARG158 4.9 32.3 1.0 O B:HOH464 5.0 40.2 1.0

Fluorine binding site 6 out of 6 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 6 of Crystal Structure of Mouse Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:27.2 occ:1.00 F B:Q1L301 0.0 27.2 1.0 C5 B:Q1L301 1.4 29.9 1.0 C6 B:Q1L301 2.3 34.9 1.0 C4 B:Q1L301 2.4 25.6 1.0 CG2 B:VAL160 2.4 15.1 0.5 F1 B:Q1L301 2.5 46.5 1.0 H6 B:Q1L301 2.7 26.5 1.0 CG B:ARG158 3.0 25.9 1.0 ND2 B:ASN174 3.4 12.0 1.0 CB B:ARG158 3.4 19.6 1.0 CB B:VAL160 3.5 12.7 0.5 C B:ILE159 3.6 13.2 1.0 O B:ILE159 3.6 14.3 1.0 C7 B:Q1L301 3.6 37.1 1.0 CB B:VAL160 3.7 15.0 0.5 C3 B:Q1L301 3.7 26.1 1.0 CG1 B:VAL160 3.7 11.8 0.5 NE B:ARG158 3.8 33.2 1.0 N B:ILE159 3.8 13.1 1.0 N B:VAL160 3.8 12.8 1.0 CD B:ARG158 3.9 35.4 1.0 C B:ARG158 3.9 16.2 1.0 CA B:ILE159 4.1 13.8 1.0 C8 B:Q1L301 4.2 30.3 1.0 O B:ARG158 4.2 18.3 1.0 CZ B:ARG158 4.2 32.3 1.0 CA B:VAL160 4.2 12.6 0.5 CA B:VAL160 4.2 13.6 0.5 CA B:ARG158 4.3 15.4 1.0 CG B:ASN174 4.5 13.1 1.0 CA B:GLY252 4.6 19.4 1.0 CG2 B:VAL160 4.6 12.8 0.5 NH2 B:ARG158 4.7 30.2 1.0 F2 B:Q1L301 4.7 45.7 1.0 O B:HOH423 4.8 25.1 1.0 CG1 B:VAL160 4.8 16.0 0.5 NH1 B:ARG158 4.8 38.5 1.0 C2 B:Q1L301 4.9 20.0 1.0 H8 B:Q1L301 4.9 18.4 1.0 O B:HOH457 5.0 41.7 1.0

K.Ghosh, A.Kumar, S.Jinal, S.Raman, K.Ghosh. N/A N/A.