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Fluorine in PDB 6x4b: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor
Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor
All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.26.13;
2.7.7.49; 2.7.7.7; 3.1.26.13;
Protein crystallography data
The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor, PDB code: 6x4b
was solved by
A.H.Chan,
V.N.Duong,
J.A.Ippolito,
W.L.Jorgensen,
K.S.Anderson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 41.42 / 2.50 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 221.253, 67.396, 102.907, 90.00, 107.77, 90.00 |
| R / Rfree (%) | 22.5 / 25.9 |
Other elements in 6x4b:
The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor also contains other interesting chemical elements:
| Magnesium | (Mg) | 1 atom |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor
(pdb code 6x4b). 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 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor, PDB code: 6x4b:
In total only one binding site of Fluorine was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor, PDB code: 6x4b:
Fluorine binding site 1 out of 1 in 6x4b
Go back to
Fluorine Binding Sites List in 6x4b
Fluorine binding site 1 out
of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor
Mono view
Stereo pair view
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 Reverse Transcriptase in Complex with 7-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)Phenoxy)-5-Fluoro- 8-Methyl-2-Naphthonitrile (JLJ655), A Non-Nucleoside Inhibitor within 5.0Å range:
|
Reference:
V.N.Duong,
J.A.Ippolito,
A.H.Chan,
W.G.Lee,
K.A.Spasov,
W.L.Jorgensen,
K.S.Anderson.
Structural Investigation of 2-Naphthyl Phenyl Ether Inhibitors Bound to Wt and Y181C Reverse Transcriptase Highlights Key Features of the Nnrti Binding Site. Protein Sci. 2020.
ISSN: ESSN 1469-896X
PubMed: 32643196
DOI: 10.1002/PRO.3910
Page generated: Fri Aug 2 03:59:27 2024
ISSN: ESSN 1469-896X
PubMed: 32643196
DOI: 10.1002/PRO.3910
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