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Magnesium 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:
| Fluorine | (F) | 1 atom |
Magnesium Binding Sites:
The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium 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 Magnesium 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:
Magnesium binding site 1 out of 1 in 6x4b
Go back to
Magnesium Binding Sites List in 6x4b
Magnesium 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 Magnesium with other atoms in the Mg 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: Tue Oct 1 23:25:57 2024
ISSN: ESSN 1469-896X
PubMed: 32643196
DOI: 10.1002/PRO.3910
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