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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 3di6:

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

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

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 3di6

Go back to Fluorine Binding Sites List in 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

Reference:

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
Page generated: Sun Dec 13 11:44:50 2020

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