Fluorine in PDB 2ynh: Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK500

All present enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK500:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

The structure of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK500, PDB code: 2ynh was solved by P.Chong, P.Sebahar, M.Youngman, D.Garrido, H.Zhang, E.L.Stewart, R.T.Nolte, L.Wang, R.G.Ferris, M.Edelstein, K.Weaver, A.Mathis, A.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.40 / 2.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	118.987, 154.567, 156.755, 90.00, 90.00, 90.00
R / Rfree (%)	20.673 / 26.24

The structure of Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK500 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK500 (pdb code 2ynh). 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-1 Reverse Transcriptase in Complex with Inhibitor GSK500, PDB code: 2ynh:

Fluorine binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase in Complex with Inhibitor GSK500


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 Inhibitor GSK500 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1560 b:21.8 occ:1.00 F30 A:EUR1560 0.0 21.8 1.0 C29 A:EUR1560 1.3 22.0 1.0 C18 A:EUR1560 2.3 22.0 1.0 C13 A:EUR1560 2.4 22.6 1.0 O19 A:EUR1560 2.7 21.3 1.0 C12 A:EUR1560 2.8 23.6 1.0 N11 A:EUR1560 2.9 24.7 1.0 C20 A:EUR1560 3.1 20.8 1.0 C16 A:EUR1560 3.6 22.6 1.0 C21 A:EUR1560 3.6 20.7 1.0 C14 A:EUR1560 3.6 22.5 1.0 CD1 A:LEU234 3.6 17.8 1.0 C28 A:EUR1560 3.6 20.8 1.0 CL1 A:EUR1560 3.7 32.2 1.0 C09 A:EUR1560 3.9 26.3 1.0 CB A:LEU234 4.0 17.7 1.0 C15 A:EUR1560 4.1 22.5 1.0 CD1 A:LEU100 4.2 13.1 1.0 CG1 A:VAL106 4.2 24.9 1.0 C05 A:EUR1560 4.4 29.3 1.0 C07 A:EUR1560 4.5 27.9 1.0 CG A:LEU234 4.5 17.6 1.0 OH A:TYR318 4.5 14.3 1.0 C22 A:EUR1560 4.5 20.7 1.0 O10 A:EUR1560 4.6 25.9 1.0 C25 A:EUR1560 4.6 20.8 1.0 CD2 A:PHE227 4.6 23.1 1.0 CG2 A:VAL106 4.7 25.5 1.0 CB A:VAL106 4.9 25.4 1.0 CL2 A:EUR1560 5.0 24.4 1.0 CE2 A:PHE227 5.0 22.9 1.0 C24 A:EUR1560 5.0 20.7 1.0

P.Chong, P.Sebahar, M.Youngman, D.Garrido, H.Zhang, E.L.Stewart, R.T.Nolte, L.Wang, R.G.Ferris, M.Edelstein, K.Weaver, A.Mathis, A.Peat. Rational Design of Potent Non-Nucleoside Inhibitors of Hiv- 1 Reverse Transcriptase. J.Med.Chem. V. 55 10601 2012.
ISSN: ISSN 0022-2623
PubMed: 23137340
DOI: 10.1021/JM301294G