Fluorine in PDB 7u2u: Crystal Structure of Hiv-1 Integrase Complexed with Compound-2A Aka (2S)-2-(Tert-Butoxy)-2-[7-(4,4-Dimethylpipe Ridin-1-Yl)-8-{4-[2-(4- Fluorophenyl)Ethoxy]Phenyl}-2,5-Dim Ethylimidazo[1,2-A]Pyridin-6- Yl]Acetic Acid

The structure of Crystal Structure of Hiv-1 Integrase Complexed with Compound-2A Aka (2S)-2-(Tert-Butoxy)-2-[7-(4,4-Dimethylpipe Ridin-1-Yl)-8-{4-[2-(4- Fluorophenyl)Ethoxy]Phenyl}-2,5-Dim Ethylimidazo[1,2-A]Pyridin-6- Yl]Acetic Acid, PDB code: 7u2u was solved by J.A.Khan, H.Lewis, K.Kish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.49 / 1.84
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.421, 71.421, 67.13, 90, 90, 120
R / Rfree (%)	20.3 / 21.1

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Integrase Complexed with Compound-2A Aka (2S)-2-(Tert-Butoxy)-2-[7-(4,4-Dimethylpipe Ridin-1-Yl)-8-{4-[2-(4- Fluorophenyl)Ethoxy]Phenyl}-2,5-Dim Ethylimidazo[1,2-A]Pyridin-6- Yl]Acetic Acid (pdb code 7u2u). 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 Crystal Structure of Hiv-1 Integrase Complexed with Compound-2A Aka (2S)-2-(Tert-Butoxy)-2-[7-(4,4-Dimethylpipe Ridin-1-Yl)-8-{4-[2-(4- Fluorophenyl)Ethoxy]Phenyl}-2,5-Dim Ethylimidazo[1,2-A]Pyridin-6- Yl]Acetic Acid, PDB code: 7u2u:

Fluorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Integrase Complexed with Compound-2A Aka (2S)-2-(Tert-Butoxy)-2-[7-(4,4-Dimethylpipe Ridin-1-Yl)-8-{4-[2-(4- Fluorophenyl)Ethoxy]Phenyl}-2,5-Dim Ethylimidazo[1,2-A]Pyridin-6- Yl]Acetic Acid


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 Hiv-1 Integrase Complexed with Compound-2A Aka (2S)-2-(Tert-Butoxy)-2-[7-(4,4-Dimethylpipe Ridin-1-Yl)-8-{4-[2-(4- Fluorophenyl)Ethoxy]Phenyl}-2,5-Dim Ethylimidazo[1,2-A]Pyridin-6- Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:45.6 occ:1.00 F40 A:KZD301 0.0 45.6 1.0 C37 A:KZD301 1.4 44.5 1.0 C38 A:KZD301 2.3 44.1 1.0 C36 A:KZD301 2.3 44.1 1.0 O A:LYS127 3.2 29.1 1.0 O A:HOH428 3.5 42.4 1.0 C A:LYS127 3.5 28.5 1.0 C39 A:KZD301 3.6 43.7 1.0 C35 A:KZD301 3.6 43.7 1.0 CB A:LYS127 3.7 30.9 1.0 CB A:TRP131 3.7 31.0 1.0 N A:ALA128 3.9 28.1 1.0 C34 A:KZD301 4.1 43.1 1.0 CA A:ALA128 4.1 28.9 1.0 CA A:LYS127 4.2 29.1 1.0 CG A:TRP131 4.5 33.1 1.0 CG A:LYS127 4.9 35.9 1.0 CA A:TRP131 4.9 29.5 1.0 N A:TRP131 5.0 28.6 1.0

K.Parcella, M.Patel, Y.Tu, K.Eastman, K.Peese, E.Gillis, M.Belema, I.B.Dicker, B.Mcauliffe, B.Ding, P.Falk, J.Simmermacher, D.D.Parker, P.Sivaprakasam, J.A.Khan, K.Kish, H.Lewis, U.Hanumegowda, S.Jenkins, J.F.Kadow, M.Krystal, N.A.Meanwell, B.N.Naidu. Scaffold Modifications to the 4-(4,4-Dimethylpiperidinyl) 2,6-Dimethylpyridinyl Class of Hiv-1 Allosteric Integrase Inhibitors. Bioorg.Med.Chem. V. 67 16833 2022.
ISSN: ESSN 1464-3391
PubMed: 35605346
DOI: 10.1016/J.BMC.2022.116833