Fluorine in PDB 6wc8: Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid

The structure of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid, PDB code: 6wc8 was solved by M.A.Gorman, M.W.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.88 / 1.88
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	46.231, 46.231, 139.328, 90, 90, 90
R / Rfree (%)	23.8 / 27.8

The structure of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid also contains other interesting chemical elements:

Iodine

(I)

4 atoms

The binding sites of Fluorine atom in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid (pdb code 6wc8). 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 Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid, PDB code: 6wc8:

Fluorine binding site 1 out of 1 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:64.0 occ:1.00 F20 A:TQM301 0.0 64.0 1.0 C18 A:TQM301 1.4 59.1 1.0 C19 A:TQM301 2.3 53.5 1.0 C17 A:TQM301 2.4 54.8 1.0 CG A:TRP132 2.8 24.7 1.0 CD1 A:TRP132 2.8 25.3 1.0 CB A:TRP132 2.8 24.4 1.0 C14 A:TQM301 3.5 51.2 1.0 C16 A:TQM301 3.7 55.1 1.0 CD2 A:TRP132 3.7 23.2 1.0 NE1 A:TRP132 3.7 25.3 1.0 O A:ALA128 4.0 31.1 1.0 C15 A:TQM301 4.1 54.0 1.0 CE2 A:TRP132 4.2 23.9 1.0 CA A:TRP132 4.3 25.6 1.0 C11 A:TQM301 4.6 46.3 1.0 CE3 A:TRP132 4.6 22.8 1.0 C10 A:TQM301 4.7 45.7 1.0 C A:ALA128 4.8 29.9 1.0 N A:TRP132 4.9 26.0 1.0

M.A.Gorman, M.W.Parker. Hiv Integrase Core Domain in Complex with Inhibitor To Be Published.