Fluorine in PDB 8ojp: Human Galectin 1 in Complex with Inhibitor

The structure of Human Galectin 1 in Complex with Inhibitor, PDB code: 8ojp was solved by M.Hakansson, C.Diehl, U.J.Nilsson, F.R.Zetterberg, K.Peterson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.78 / 1.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.35, 61.96, 100.73, 90, 90, 90
R / Rfree (%)	16.8 / 20.6

The structure of Human Galectin 1 in Complex with Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

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

Fluorine binding site 1 out of 2 in the Human Galectin 1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Galectin 1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:30.7 occ:1.00 F A:VPZ201 0.0 30.7 1.0 C12 A:VPZ201 1.4 27.9 1.0 C11 A:VPZ201 2.4 27.8 1.0 C13 A:VPZ201 2.4 29.1 1.0 CL1 A:VPZ201 2.9 34.8 1.0 CL A:VPZ201 2.9 37.9 1.0 O A:HOH339 3.4 39.8 1.0 O A:HOH407 3.6 61.1 1.0 C10 A:VPZ201 3.7 24.6 1.0 C14 A:VPZ201 3.7 26.2 1.0 O A:HOH390 3.8 30.1 1.0 HG3 A:GLU71 3.9 25.8 1.0 OE1 A:GLU71 4.0 28.6 1.0 CD A:GLU71 4.0 26.7 1.0 C9 A:VPZ201 4.2 23.1 1.0 OE2 A:GLU71 4.2 24.6 1.0 CG A:GLU71 4.5 25.9 1.0 O A:HOH343 4.5 44.0 1.0 H10 A:VPZ201 4.6 24.5 1.0 H14 A:VPZ201 4.6 26.7 1.0

Fluorine binding site 2 out of 2 in the Human Galectin 1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Galectin 1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:35.6 occ:1.00 F B:VPZ500 0.0 35.6 1.0 C12 B:VPZ500 1.3 30.0 1.0 C11 B:VPZ500 2.4 29.5 1.0 C13 B:VPZ500 2.5 29.7 1.0 CL1 B:VPZ500 2.9 37.0 1.0 CL B:VPZ500 2.9 41.4 1.0 O B:HOH634 3.2 55.4 1.0 O B:HOH689 3.7 63.5 1.0 O B:HOH661 3.7 35.1 1.0 C10 B:VPZ500 3.7 26.1 1.0 C14 B:VPZ500 3.7 26.9 1.0 HG3 B:GLU71 3.9 33.6 1.0 CD B:GLU71 4.1 33.5 1.0 OE1 B:GLU71 4.1 37.9 1.0 C9 B:VPZ500 4.2 24.6 1.0 OE2 B:GLU71 4.3 31.3 1.0 CG B:GLU71 4.5 34.6 1.0 H10 B:VPZ500 4.6 25.9 1.0 H14 B:VPZ500 4.6 27.4 1.0 H B:GLU71 4.9 29.9 1.0

F.R.Zetterberg, C.Diehl, M.Hakansson, B.Kahl-Knutson, H.Leffler, U.J.Nilsson, K.Peterson, J.A.Roper, R.J.Slack. Discovery of Selective and Orally Available Galectin-1 Inhibitors. J.Med.Chem. V. 66 16980 2023.
ISSN: ISSN 0022-2623
PubMed: 38059452
DOI: 10.1021/ACS.JMEDCHEM.3C01787