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Fluorine in PDB 6ul5: Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor
Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor
All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor:
2.7.7.49;
2.7.7.49;
Protein crystallography data
The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor, PDB code: 6ul5
was solved by
F.X.Ruiz,
A.Pilch,
E.Arnold,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 41.27 / 2.23 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 162.488, 73.068, 109.085, 90.00, 100.29, 90.00 |
| R / Rfree (%) | 21.1 / 24.5 |
Other elements in 6ul5:
The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt 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 (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor
(pdb code 6ul5). 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 (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor, PDB code: 6ul5:
In total only one binding site of Fluorine was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor, PDB code: 6ul5:
Fluorine binding site 1 out of 1 in 6ul5
Go back to
Fluorine Binding Sites List in 6ul5
Fluorine binding site 1 out
of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt 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 (Rt) in Complex with 4-[(4-{4-[(E)-2-Cyanoethenyl]-2,6-Dimethylphenoxy}Thieno[3,2- D]Pyrimidin-2-Yl)Amino]-2-Fluorobenzonitrile (24B), A Non-Nucleoside Rt Inhibitor within 5.0Å range:
|
Reference:
D.Kang,
F.X.Ruiz,
D.Feng,
A.Pilch,
T.Zhao,
F.Wei,
Z.Wang,
Y.Sun,
Z.Fang,
E.De Clercq,
C.Pannecouque,
E.Arnold,
X.Liu,
P.Zhan.
Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives As Novel Hiv-1 Nnrtis with Highly Improved Resistance Profiles and Low Activity For the Herg Ion Channel J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 31935327
DOI: 10.1021/ACS.JMEDCHEM.9B01769
Page generated: Fri Aug 2 02:35:20 2024
ISSN: ISSN 0022-2623
PubMed: 31935327
DOI: 10.1021/ACS.JMEDCHEM.9B01769
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