Fluorine in PDB 7riu: Human Pxr Lbd Bound to GSK002

The structure of Human Pxr Lbd Bound to GSK002, PDB code: 7riu was solved by S.P.Williams, G.B.Wisely, P.Ward, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.90 / 2.05
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.462, 91.462, 85.047, 90, 90, 90
R / Rfree (%)	20 / 24.1

The binding sites of Fluorine atom in the Human Pxr Lbd Bound to GSK002 (pdb code 7riu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human Pxr Lbd Bound to GSK002, PDB code: 7riu:

Fluorine binding site 1 out of 1 in the Human Pxr Lbd Bound to GSK002


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Pxr Lbd Bound to GSK002 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:57.6 occ:1.00 F1 A:5YU501 0.0 57.6 1.0 C21 A:5YU501 1.3 55.9 1.0 C12 A:5YU501 2.3 50.9 1.0 C16 A:5YU501 2.4 49.0 1.0 C6 A:5YU501 2.7 42.6 1.0 N5 A:5YU501 2.7 51.9 1.0 OG A:SER247 2.8 40.7 1.0 N1 A:5YU501 3.1 50.8 1.0 C15 A:5YU501 3.6 46.7 1.0 C13 A:5YU501 3.6 53.2 1.0 C7 A:5YU501 3.7 49.5 1.0 C18 A:5YU501 4.0 48.9 1.0 C5 A:5YU501 4.0 46.9 1.0 C14 A:5YU501 4.1 51.1 1.0 S2 A:5YU501 4.1 60.6 1.0 C17 A:5YU501 4.1 51.0 1.0 C9 A:5YU501 4.2 49.8 1.0 CB A:SER247 4.2 24.6 1.0 C8 A:5YU501 4.4 53.3 1.0 NE2 A:GLN285 4.6 37.3 1.0 O A:MET243 4.6 21.8 1.0 S1 A:5YU501 4.7 54.9 1.0 C19 A:5YU501 4.8 40.2 1.0 O2 A:5YU501 4.9 47.1 1.0 CA A:SER247 4.9 24.5 1.0 C3 A:5YU501 4.9 40.4 1.0 C20 A:5YU501 4.9 46.7 1.0 CB A:MET243 4.9 23.8 1.0 CE2 A:PHE288 4.9 33.1 1.0

J.M.Ramajulu, S.P.Williams, A.S.Lakdawala, M.P.Demartino, Y.Lan, R.W.Marquis. Overcoming the Pxr Liability: Rationale Design to Eliminate Pxr Mediated Cyp Induction Acs Med.Chem.Lett. V. 12 2021.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.1C00187