Fluorine in PDB 6dup: Crystal Structure of Pxr in Complex with Compound 7

The structure of Crystal Structure of Pxr in Complex with Compound 7, PDB code: 6dup was solved by X.Chen, Y.Zhang, L.R.Mclean, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.08 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.034, 88.926, 106.452, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Crystal Structure of Pxr in Complex with Compound 7 (pdb code 6dup). 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 Pxr in Complex with Compound 7, PDB code: 6dup:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Pxr in Complex with Compound 7


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 Pxr in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:70.9 occ:1.00 FBA A:HCJ501 0.0 70.9 1.0 CAY A:HCJ501 1.3 63.9 1.0 FBB A:HCJ501 2.2 69.3 1.0 FAZ A:HCJ501 2.2 69.8 1.0 CAU A:HCJ501 2.4 62.3 1.0 OG A:SER247 2.8 47.4 1.0 CAT A:HCJ501 2.9 63.9 1.0 CB A:SER247 3.1 39.1 1.0 CZ A:PHE251 3.4 44.8 1.0 CAV A:HCJ501 3.5 61.0 1.0 CE1 A:PHE251 4.0 44.3 1.0 CE2 A:PHE251 4.1 46.9 1.0 CAS A:HCJ501 4.2 62.1 1.0 CA A:SER247 4.3 37.9 1.0 CD1 A:PHE281 4.4 42.4 1.0 CZ A:PHE429 4.7 77.0 1.0 CE1 A:HIS407 4.7 63.5 1.0 CAW A:HCJ501 4.7 61.1 1.0 CAX A:HCJ501 5.0 63.5 1.0 CE1 A:PHE281 5.0 40.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Pxr in Complex with Compound 7


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 Pxr in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:69.3 occ:1.00 FBB A:HCJ501 0.0 69.3 1.0 CAY A:HCJ501 1.3 63.9 1.0 FAZ A:HCJ501 2.1 69.8 1.0 FBA A:HCJ501 2.2 70.9 1.0 CAU A:HCJ501 2.4 62.3 1.0 CAV A:HCJ501 2.8 61.0 1.0 CE A:MET425 3.4 42.6 1.0 CE1 A:PHE429 3.4 76.7 1.0 CZ A:PHE429 3.5 77.0 1.0 CD1 A:LEU411 3.6 61.8 1.0 CAT A:HCJ501 3.6 63.9 1.0 OG A:SER247 3.7 47.4 1.0 CB A:SER247 3.7 39.1 1.0 CZ A:PHE251 3.8 44.8 1.0 CE1 A:PHE251 3.9 44.3 1.0 CAW A:HCJ501 4.2 61.1 1.0 SD A:MET425 4.4 44.2 1.0 CE1 A:HIS407 4.6 63.5 1.0 CD1 A:PHE429 4.7 75.9 1.0 CE2 A:PHE429 4.7 77.0 1.0 CG A:MET425 4.8 44.5 1.0 CAS A:HCJ501 4.8 62.1 1.0 CE2 A:PHE251 5.0 46.9 1.0 CAX A:HCJ501 5.0 63.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Pxr in Complex with Compound 7


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 Pxr in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:69.8 occ:1.00 FAZ A:HCJ501 0.0 69.8 1.0 CAY A:HCJ501 1.3 63.9 1.0 FBB A:HCJ501 2.1 69.3 1.0 FBA A:HCJ501 2.2 70.9 1.0 CAU A:HCJ501 2.4 62.3 1.0 CE1 A:HIS407 2.9 63.5 1.0 CAT A:HCJ501 3.0 63.9 1.0 ND1 A:HIS407 3.3 63.6 1.0 CAV A:HCJ501 3.4 61.0 1.0 CZ A:PHE429 3.6 77.0 1.0 CD1 A:PHE281 3.7 42.4 1.0 CD1 A:LEU411 4.0 61.8 1.0 NE2 A:HIS407 4.0 63.5 1.0 CE1 A:PHE281 4.1 40.8 1.0 CE1 A:PHE429 4.3 76.7 1.0 CAS A:HCJ501 4.3 62.1 1.0 CZ A:PHE251 4.4 44.8 1.0 CE2 A:PHE429 4.4 77.0 1.0 OG A:SER247 4.5 47.4 1.0 CAW A:HCJ501 4.6 61.1 1.0 CG A:HIS407 4.7 63.6 1.0 CG A:PHE281 4.7 40.2 1.0 CAX A:HCJ501 5.0 63.5 1.0 CD2 A:HIS407 5.0 63.3 1.0

R.J.Vaz, Y.Li, V.Chellaraj, S.Reiling, T.Kuntzweiler, D.Yang, H.Shen, J.D.Batchelor, Y.Zhang, X.Chen, L.R.Mclean, R.Kosley Jr.. Amelioration of Pxr-Mediated CYP3A4 Induction By MGLUR2 Modulators. Bioorg. Med. Chem. Lett. V. 28 3194 2018.
ISSN: ESSN 1464-3405
PubMed: 30146095
DOI: 10.1016/J.BMCL.2018.08.022