Fluorine in PDB 8itz: 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: 8itz 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)	41.82 / 1.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.51, 57.241, 61.257, 90, 90, 90
R / Rfree (%)	14.7 / 17.3

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

Sodium	(Na)	1 atom
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine atom in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor (pdb code 8itz). 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 Human Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8itz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 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:23.3 occ:1.00 F2 A:QB2302 0.0 23.3 1.0 C20 A:QB2302 1.3 19.7 1.0 C19 A:QB2302 2.3 15.2 1.0 C21 A:QB2302 2.4 16.9 1.0 H17 A:QB2302 2.6 15.6 1.0 F1 A:QB2302 2.7 17.6 1.0 O A:HOH455 3.0 23.4 1.0 HG A:SER237 3.1 14.5 0.0 HB2 A:SER237 3.3 11.9 1.0 O A:HOH587 3.4 33.3 1.0 C18 A:QB2302 3.5 13.1 1.0 C16 A:QB2302 3.6 12.6 1.0 OG A:SER237 3.7 12.9 1.0 NH1 A:ARG144 3.8 32.6 1.0 HH12 A:ARG144 3.8 31.5 1.0 CB A:SER237 3.9 12.4 1.0 O A:HOH538 4.0 34.3 1.0 CZ A:ARG144 4.0 28.1 1.0 HH11 A:ARG144 4.0 31.8 1.0 C17 A:QB2302 4.1 11.9 1.0 NH2 A:ARG144 4.3 33.8 1.0 HB3 A:SER237 4.3 11.6 1.0 HH22 A:ARG144 4.3 31.6 1.0 NE A:ARG144 4.5 19.1 1.0 O A:HOH529 4.6 20.7 1.0 F A:QB2302 4.6 14.3 1.0 HH21 A:ARG144 4.7 30.2 1.0 H A:GLY238 4.7 9.4 1.0 HA2 A:GLY238 4.8 10.0 1.0 C15 A:QB2302 4.8 14.1 1.0 HE A:ARG144 4.8 19.9 1.0 HD2 A:ARG144 4.9 15.4 1.0 N A:GLY238 4.9 10.1 1.0

Fluorine binding site 2 out of 3 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:17.6 occ:1.00 F1 A:QB2302 0.0 17.6 1.0 C19 A:QB2302 1.4 15.2 1.0 C18 A:QB2302 2.4 13.1 1.0 C20 A:QB2302 2.4 19.7 1.0 HA2 A:GLY238 2.5 10.0 1.0 F2 A:QB2302 2.7 23.3 1.0 F A:QB2302 2.7 14.3 1.0 HA3 A:GLY238 2.9 10.4 1.0 CA A:GLY238 3.0 10.3 1.0 HB2 A:SER237 3.0 11.9 1.0 N A:GLY238 3.0 10.1 1.0 HG3 A:ARG144 3.2 13.1 1.0 H A:GLY238 3.3 9.4 1.0 OG A:SER237 3.4 12.9 1.0 C A:SER237 3.5 10.0 1.0 HG A:SER237 3.5 14.5 0.0 CB A:SER237 3.6 12.4 1.0 NE A:ARG144 3.6 19.1 1.0 C17 A:QB2302 3.7 11.9 1.0 C21 A:QB2302 3.7 16.9 1.0 HE A:ARG144 3.7 19.9 1.0 O A:HOH538 3.8 34.3 1.0 HD2 A:ARG144 3.8 15.4 1.0 O A:HOH443 3.8 22.0 1.0 O A:SER237 3.9 10.5 1.0 CZ A:ARG144 4.0 28.1 1.0 CG A:ARG144 4.0 13.9 1.0 CD A:ARG144 4.1 14.7 1.0 C16 A:QB2302 4.1 12.6 1.0 HH11 A:ARG144 4.1 31.8 1.0 CA A:SER237 4.2 9.9 1.0 HB3 A:ALA146 4.2 10.7 1.0 H A:ALA146 4.2 8.7 1.0 NH1 A:ARG144 4.2 32.6 1.0 HA A:ILE145 4.3 9.6 1.0 O A:HOH529 4.3 20.7 1.0 C A:GLY238 4.4 10.2 1.0 HB3 A:SER237 4.4 11.6 1.0 HB1 A:ALA146 4.5 10.5 1.0 O A:HOH455 4.5 23.4 1.0 H16 A:QB2302 4.5 12.2 1.0 H17 A:QB2302 4.5 15.6 1.0 N A:ALA146 4.6 8.8 1.0 HG2 A:ARG144 4.6 13.7 1.0 O A:ARG144 4.7 10.9 1.0 HA A:SER237 4.7 10.2 1.0 NH2 A:ARG144 4.7 33.8 1.0 HB2 A:ARG144 4.8 11.3 1.0 O A:HOH587 4.8 33.3 1.0 CB A:ALA146 4.8 10.9 1.0 HH12 A:ARG144 4.8 31.5 1.0 C A:ILE145 4.9 8.5 1.0 HH21 A:ARG144 4.9 30.2 1.0 CA A:ILE145 4.9 9.7 1.0 H A:ASP239 4.9 9.9 1.0 C A:ARG144 5.0 10.3 1.0

Fluorine binding site 3 out of 3 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 A:F302 b:14.3 occ:1.00 F A:QB2302 0.0 14.3 1.0 C18 A:QB2302 1.4 13.1 1.0 C19 A:QB2302 2.4 15.2 1.0 C17 A:QB2302 2.4 11.9 1.0 H16 A:QB2302 2.6 12.2 1.0 HG3 A:ARG144 2.7 13.1 1.0 HB2 A:ARG144 2.7 11.3 1.0 F1 A:QB2302 2.7 17.6 1.0 HB1 A:ALA146 2.9 10.5 1.0 C A:ILE145 3.0 8.5 1.0 HD2 A:ARG144 3.0 15.4 1.0 HD22 A:ASN160 3.1 9.6 1.0 CG A:ARG144 3.3 13.9 1.0 O A:ILE145 3.3 9.3 1.0 N A:ALA146 3.3 8.8 1.0 N A:ILE145 3.3 9.5 1.0 HA A:ILE145 3.4 9.6 1.0 CB A:ARG144 3.4 11.1 1.0 CA A:ILE145 3.5 9.7 1.0 C A:ARG144 3.6 10.3 1.0 CB A:ALA146 3.6 10.9 1.0 HB3 A:ALA146 3.6 10.7 1.0 H A:ALA146 3.6 8.7 1.0 CD A:ARG144 3.6 14.7 1.0 C20 A:QB2302 3.6 19.7 1.0 H A:ILE145 3.6 9.7 1.0 C16 A:QB2302 3.6 12.6 1.0 HD21 A:ASN160 3.6 9.6 1.0 ND2 A:ASN160 3.6 10.0 1.0 HA3 A:GLY238 3.7 10.4 1.0 CA A:ALA146 4.0 8.9 1.0 O A:ARG144 4.0 10.9 1.0 CA A:ARG144 4.1 10.5 1.0 C21 A:QB2302 4.1 16.9 1.0 HG2 A:ARG144 4.2 13.7 1.0 HB3 A:ARG144 4.2 10.8 1.0 NE A:ARG144 4.2 19.1 1.0 HA2 A:GLY238 4.3 10.0 1.0 HA A:ALA146 4.3 8.7 1.0 CA A:GLY238 4.4 10.3 1.0 HB2 A:ALA146 4.4 10.4 1.0 O A:SER237 4.4 10.5 1.0 HD3 A:ARG144 4.4 14.9 1.0 HA A:ARG144 4.5 10.4 1.0 OG A:SER237 4.5 12.9 1.0 HE A:ARG144 4.6 19.9 1.0 F2 A:QB2302 4.6 23.3 1.0 HG A:SER237 4.7 14.5 0.0 C A:SER237 4.8 10.0 1.0 C15 A:QB2302 4.8 14.1 1.0 HH21 A:ARG144 4.8 30.2 1.0 N A:GLY238 4.8 10.1 1.0 CG A:ASN160 4.8 9.5 1.0 CZ A:ARG144 4.9 28.1 1.0 CL A:CL301 5.0 18.9 1.0 CB A:ILE145 5.0 10.4 1.0 H15 A:QB2302 5.0 12.5 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.