Fluorine in PDB 6xp9: Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide in Complex with (S,S)-1

All present enzymatic activity of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide in Complex with (S,S)-1:
2.3.1.48;

The structure of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide in Complex with (S,S)-1, PDB code: 6xp9 was solved by J.A.Khan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.94 / 2.27
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.029, 88.613, 105.860, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22

The binding sites of Fluorine atom in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide in Complex with (S,S)-1 (pdb code 6xp9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide in Complex with (S,S)-1, PDB code: 6xp9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide in Complex with (S,S)-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide in Complex with (S,S)-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:62.4 occ:1.00 F1 A:QCG501 0.0 62.4 1.0 C10 A:QCG501 1.4 62.1 1.0 C11 A:QCG501 2.3 61.1 1.0 C9 A:QCG501 2.4 62.9 1.0 H5 A:QCG501 2.6 69.4 0.0 O4 A:QCG501 2.7 60.7 1.0 C5 A:QCG501 3.6 64.1 1.0 C12 A:QCG501 3.6 61.4 1.0 CG A:MET246 3.9 41.7 1.0 OG A:SER247 3.9 48.9 1.0 O A:MET243 4.0 46.7 1.0 C28 A:QCG501 4.1 60.5 1.0 CB A:MET246 4.1 41.0 1.0 C13 A:QCG501 4.1 62.3 1.0 CA A:MET243 4.2 47.7 1.0 CB A:MET243 4.2 50.5 1.0 CG A:MET243 4.4 56.5 1.0 H27 A:QCG501 4.4 64.0 0.0 H28 A:QCG501 4.5 62.1 0.0 O3 A:QCG501 4.5 72.4 1.0 CE2 A:PHE288 4.6 40.4 1.0 C A:MET243 4.6 46.7 1.0 N A:SER247 4.6 40.5 1.0 CZ A:PHE288 4.7 39.9 1.0 C4 A:QCG501 4.8 66.7 1.0 C26 A:QCG501 4.9 60.6 1.0 C29 A:QCG501 4.9 60.4 1.0

Fluorine binding site 2 out of 2 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide in Complex with (S,S)-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide in Complex with (S,S)-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:63.5 occ:1.00 F1 B:QCG502 0.0 63.5 1.0 C10 B:QCG502 1.4 63.9 1.0 C11 B:QCG502 2.4 62.9 1.0 C9 B:QCG502 2.4 64.9 1.0 H5 B:QCG502 2.6 75.0 0.0 O4 B:QCG502 2.7 61.9 1.0 C5 B:QCG502 3.6 66.0 1.0 C12 B:QCG502 3.6 63.1 1.0 O B:HOH621 3.6 68.4 1.0 CG B:MET246 3.8 43.8 1.0 O B:MET243 3.9 46.6 1.0 OG B:SER247 3.9 48.0 1.0 CB B:MET246 4.0 43.8 1.0 C28 B:QCG502 4.1 61.9 1.0 CA B:MET243 4.1 48.1 1.0 C13 B:QCG502 4.1 64.4 1.0 CB B:MET243 4.2 49.2 1.0 CG B:MET243 4.4 55.0 1.0 H27 B:QCG502 4.5 68.0 0.0 H28 B:QCG502 4.5 66.4 0.0 C B:MET243 4.5 47.4 1.0 N B:SER247 4.6 43.7 1.0 CE2 B:PHE288 4.6 41.2 1.0 CZ B:PHE288 4.7 40.9 1.0 O3 B:QCG502 4.7 73.1 1.0 C4 B:QCG502 4.8 68.4 1.0 C26 B:QCG502 4.9 62.4 1.0 C29 B:QCG502 4.9 62.1 1.0 H29 B:QCG502 4.9 65.7 0.0 C B:MET246 5.0 44.1 1.0

P.Sivaprakasam, Z.Wang, N.A.Meanwell, J.A.Khan, D.R.Langley, S.R.Johnson, G.Li, A.Pendri, T.P.Connolly, M.Gao, D.M.Camac, C.Klakouski, T.Zvyaga, C.Cianci, B.Mcauliffe, B.Ding, L.Discotto, M.R.Krystal, S.Jenkins, K.M.Peese, B.Narasimhulu Naidu. Structure-Based Amelioration of Pxr Transactivation in A Novel Series of Macrocyclic Allosteric Inhibitors of Hiv-1 Integrase. Bioorg.Med.Chem.Lett. V. 30 27531 2020.
ISSN: ESSN 1464-3405
PubMed: 32890685
DOI: 10.1016/J.BMCL.2020.127531