Fluorine in PDB 3di6: Hiv-1 Rt with Pyridazinone Non-Nucleoside Inhibitor

All present enzymatic activity of Hiv-1 Rt with Pyridazinone Non-Nucleoside Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.26.4;

The structure of Hiv-1 Rt with Pyridazinone Non-Nucleoside Inhibitor, PDB code: 3di6 was solved by S.F.Harris, A.Villasenor, P.Dunten, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.88 / 2.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	117.046, 153.510, 154.551, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 26.5

The structure of Hiv-1 Rt with Pyridazinone Non-Nucleoside Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Hiv-1 Rt with Pyridazinone Non-Nucleoside Inhibitor (pdb code 3di6). 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 Rt with Pyridazinone Non-Nucleoside Inhibitor, PDB code: 3di6:

Fluorine binding site 1 out of 1 in the Hiv-1 Rt with Pyridazinone Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 Rt with Pyridazinone Non-Nucleoside Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F562 b:45.9 occ:1.00 F16 A:PDZ562 0.0 45.9 1.0 C13 A:PDZ562 1.4 45.3 1.0 C8 A:PDZ562 2.3 44.2 1.0 C12 A:PDZ562 2.4 45.4 1.0 O7 A:PDZ562 2.7 42.8 1.0 C14 A:PDZ562 2.9 45.9 1.0 C5 A:PDZ562 3.1 40.3 1.0 C18 A:PDZ562 3.4 46.5 1.0 C17 A:PDZ562 3.4 47.0 1.0 C6 A:PDZ562 3.5 40.1 1.0 CD1 A:LEU100 3.5 39.3 1.0 C9 A:PDZ562 3.6 45.5 1.0 C11 A:PDZ562 3.7 44.9 1.0 CD1 A:LEU234 3.7 51.1 1.0 C4 A:PDZ562 3.8 40.0 1.0 CD2 A:LEU234 4.0 50.7 1.0 CB A:LEU234 4.1 51.3 1.0 C10 A:PDZ562 4.2 45.2 1.0 CG A:LEU234 4.2 51.4 1.0 C1 A:PDZ562 4.5 40.0 1.0 C19 A:PDZ562 4.5 46.7 1.0 N22 A:PDZ562 4.6 46.9 1.0 OH A:TYR318 4.6 44.3 1.0 C3 A:PDZ562 4.7 39.8 1.0 CG A:LEU100 4.8 40.4 1.0 CG1 A:VAL106 4.8 48.1 1.0 CE2 A:TYR318 4.9 43.9 1.0 CG2 A:VAL106 4.9 47.9 1.0 C2 A:PDZ562 5.0 40.5 1.0 CL15 A:PDZ562 5.0 46.1 1.0

Z.K.Sweeney, J.P.Dunn, Y.Li, G.Heilek, P.Dunten, T.R.Elworthy, X.Han, S.F.Harris, D.R.Hirschfeld, J.H.Hogg, W.Huber, A.C.Kaiser, D.J.Kertesz, W.Kim, T.Mirzadegan, M.G.Roepel, Y.D.Saito, T.M.Silva, S.Swallow, J.L.Tracy, A.Villasenor, H.Vora, A.S.Zhou, K.Klumpp. Discovery and Optimization of Pyridazinone Non-Nucleoside Inhibitors of Hiv-1 Reverse Transcriptase. Bioorg.Med.Chem.Lett. V. 18 4352 2008.
ISSN: ISSN 0960-894X
PubMed: 18632268
DOI: 10.1016/J.BMCL.2008.06.072