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Magnesium in PDB 5tw3: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), A Non-Nucleoside Inhibitor
Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), A Non-Nucleoside Inhibitor
All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), A Non-Nucleoside Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13; 3.4.23.16;
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13; 3.4.23.16;
Protein crystallography data
The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), A Non-Nucleoside Inhibitor, PDB code: 5tw3
was solved by
A.H.Chan,
K.S.Anderson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 41.38 / 2.85 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 224.445, 69.469, 104.547, 90.00, 106.04, 90.00 |
| R / Rfree (%) | 22.7 / 27.3 |
Other elements in 5tw3:
The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), A Non-Nucleoside Inhibitor also contains other interesting chemical elements:
| Fluorine | (F) | 2 atoms |
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), A Non-Nucleoside Inhibitor
(pdb code 5tw3). 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 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), A Non-Nucleoside Inhibitor, PDB code: 5tw3:
In total only one binding site of Magnesium was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), A Non-Nucleoside Inhibitor, PDB code: 5tw3:
Magnesium binding site 1 out of 1 in 5tw3
Go back to
Magnesium Binding Sites List in 5tw3
Magnesium binding site 1 out
of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), 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 5-(2- (2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)Ethoxy)-4-Fluorophenoxy)- 7-Fluoro-2-Naphthonitrile (JLJ636), A Non-Nucleoside Inhibitor within 5.0Å range:
|
Reference:
S.N.Kudalkar,
J.Beloor,
A.H.Chan,
W.G.Lee,
W.L.Jorgensen,
P.Kumar,
K.S.Anderson.
Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors For Treating Hiv Infection. Mol. Pharmacol. V. 91 383 2017.
ISSN: ESSN 1521-0111
PubMed: 28167742
DOI: 10.1124/MOL.116.107755
Page generated: Mon Sep 30 05:02:50 2024
ISSN: ESSN 1521-0111
PubMed: 28167742
DOI: 10.1124/MOL.116.107755
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