Fluorine in PDB 5k14: Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog

All present enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog:
2.7.7.49;

The structure of Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog, PDB code: 5k14 was solved by E.B.Lansdon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.27 / 2.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.753, 154.577, 153.797, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 26.1

The binding sites of Fluorine atom in the Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog (pdb code 5k14). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog, PDB code: 5k14:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:29.1 occ:1.00 F15 A:IB1601 0.0 29.1 1.0 C14 A:IB1601 1.3 24.6 1.0 C09 A:IB1601 2.3 20.0 1.0 C13 A:IB1601 2.3 22.7 1.0 C07 A:IB1601 2.8 22.8 1.0 N03 A:IB1601 2.8 23.8 1.0 CG1 A:VAL179 3.0 32.4 1.0 C02 A:IB1601 3.1 21.0 1.0 C23 A:IB1601 3.3 22.3 1.0 C10 A:IB1601 3.6 21.5 1.0 C12 A:IB1601 3.6 20.3 1.0 O08 A:IB1601 3.7 29.9 1.0 C04 A:IB1601 3.8 21.6 1.0 C22 A:IB1601 4.0 21.9 1.0 CB A:TYR181 4.1 22.7 1.0 C11 A:IB1601 4.1 17.5 1.0 O A:TYR188 4.2 26.7 1.0 C18 A:IB1601 4.2 20.1 1.0 C01 A:IB1601 4.3 22.2 1.0 CB A:VAL179 4.3 26.3 1.0 N17 A:IB1601 4.4 18.2 1.0 CB A:TYR188 4.4 25.3 1.0 N A:TYR181 4.5 25.2 1.0 O A:VAL179 4.6 29.9 1.0 C A:TYR188 4.6 23.9 1.0 F26 A:IB1601 4.7 25.5 1.0 C A:VAL179 4.7 31.1 1.0 O16 A:IB1601 4.8 21.8 1.0 N A:GLY190 4.8 25.8 1.0 N05 A:IB1601 4.9 22.4 1.0 CA A:TYR181 4.9 23.0 1.0 C06 A:IB1601 5.0 25.1 1.0

Fluorine binding site 2 out of 2 in the Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:25.5 occ:1.00 F26 A:IB1601 0.0 25.5 1.0 C10 A:IB1601 1.3 21.5 1.0 C09 A:IB1601 2.3 20.0 1.0 C11 A:IB1601 2.4 17.5 1.0 C07 A:IB1601 2.7 22.8 1.0 O08 A:IB1601 2.9 29.9 1.0 CG A:PRO95 3.2 21.6 1.0 CD2 A:LEU100 3.3 18.5 1.0 CB A:PRO95 3.4 19.7 1.0 C14 A:IB1601 3.6 24.6 1.0 CG B:GLU138 3.7 19.6 1.0 C12 A:IB1601 3.7 20.3 1.0 CG A:TYR181 3.8 23.2 1.0 C02 A:IB1601 3.8 21.0 1.0 CD1 A:TYR181 3.8 22.4 1.0 CB A:TYR181 4.1 22.7 1.0 C13 A:IB1601 4.1 22.7 1.0 CB B:GLU138 4.3 21.3 1.0 CD2 A:TYR181 4.3 23.2 1.0 CA B:GLU138 4.3 25.8 1.0 N03 A:IB1601 4.3 23.8 1.0 CE1 A:TYR181 4.3 20.2 1.0 CG A:LEU100 4.6 19.1 1.0 CD B:GLU138 4.6 25.4 1.0 CD A:PRO95 4.6 20.1 1.0 F15 A:IB1601 4.7 29.1 1.0 CD1 A:LEU100 4.7 22.7 1.0 OE2 B:GLU138 4.7 30.5 1.0 C01 A:IB1601 4.7 22.2 1.0 CE2 A:TYR181 4.7 22.7 1.0 CZ A:TYR181 4.7 23.2 1.0 O16 A:IB1601 4.8 21.8 1.0 O B:GLU138 4.9 24.1 1.0 CA A:PRO95 4.9 23.2 1.0

P.Simon, O.Baszczynski, D.Saman, G.Stepan, E.Hu, E.B.Lansdon, P.Jansa, Z.Janeba. Novel (2,6-Difluorophenyl)(2-(Phenylamino)Pyrimidin-4-Yl) Methanones with Restricted Conformation As Potent Non-Nucleoside Reverse Transcriptase Inhibitors Against Hiv-1. Eur.J.Med.Chem. V. 122 185 2016.
ISSN: ISSN 0223-5234
PubMed: 27371922
DOI: 10.1016/J.EJMECH.2016.06.026