Fluorine in PDB 7n2a: Human Pxr Lbd Bound to Compound 2

The structure of Human Pxr Lbd Bound to Compound 2, PDB code: 7n2a was solved by S.P.Williams, G.B.Wisely, J.M.Ramanjulu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.53 / 2.26
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.512, 91.512, 85.05, 90, 90, 90
R / Rfree (%)	23 / 25.5

The binding sites of Fluorine atom in the Human Pxr Lbd Bound to Compound 2 (pdb code 7n2a). 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 Compound 2, PDB code: 7n2a:

Fluorine binding site 1 out of 1 in the Human Pxr Lbd Bound to Compound 2


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 Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:81.9 occ:1.00 F1 A:07F501 0.0 81.9 1.0 C8 A:07F501 1.3 82.7 1.0 C9 A:07F501 2.4 82.8 1.0 C7 A:07F501 2.4 82.9 1.0 O1 A:07F501 2.7 82.3 1.0 ND1 A:HIS407 3.2 49.4 1.0 CD A:ARG410 3.2 54.3 1.0 CD2 A:LEU411 3.6 51.3 1.0 C4 A:07F501 3.6 83.2 1.0 C6 A:07F501 3.6 83.0 1.0 CB A:ARG410 3.6 51.1 1.0 O A:HIS407 3.7 47.6 1.0 CG A:ARG410 3.8 52.6 1.0 CG A:HIS407 3.8 48.5 1.0 CG A:LEU411 3.8 50.8 1.0 CB A:HIS407 3.8 47.9 1.0 CA A:HIS407 4.1 47.8 1.0 CE1 A:HIS407 4.1 49.3 1.0 C5 A:07F501 4.1 83.1 1.0 NE A:ARG410 4.2 55.7 1.0 CD1 A:LEU209 4.3 64.6 1.0 C A:HIS407 4.3 47.9 1.0 N A:LEU411 4.4 50.5 1.0 CD1 A:LEU411 4.6 51.5 1.0 C A:ARG410 4.8 50.8 1.0 C3 A:07F501 4.8 83.4 1.0 CA A:ARG410 4.8 50.8 1.0 NH1 A:ARG410 4.8 57.3 1.0 CD2 A:HIS407 4.8 48.5 1.0 CZ A:ARG410 4.9 56.6 1.0 CB A:LEU411 4.9 50.2 1.0 NE2 A:HIS407 5.0 48.8 1.0 CA A:LEU411 5.0 50.3 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