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Fluorine in PDB 8dxi: Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites
Enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites
All present enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;
Protein crystallography data
The structure of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites, PDB code: 8dxi
was solved by
A.Chopra,
F.X.Ruiz,
J.D.Bauman,
E.Arnold,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 40.32 / 1.95 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 162.433, 72.831, 109.626, 90, 100.63, 90 |
| R / Rfree (%) | 19.1 / 21.8 |
Other elements in 8dxi:
The structure of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites also contains other interesting chemical elements:
| Magnesium | (Mg) | 1 atom |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites
(pdb code 8dxi). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites, PDB code: 8dxi:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites, PDB code: 8dxi:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 8dxi
Go back to
Fluorine Binding Sites List in 8dxi
Fluorine binding site 1 out
of 2 in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites
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 Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 8dxi
Go back to
Fluorine Binding Sites List in 8dxi
Fluorine binding site 2 out
of 2 in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites
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 2 of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment [1-(4- Fluorophenyl)-5-Methyl-1H-Pyrazol-4-Yl]Methanol at Multiple Sites within 5.0Å range:
|
Reference:
A.Chopra,
J.D.Bauman,
F.X.Ruiz,
E.Arnold.
Halo Library, A Tool For Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem. V. 66 6013 2023.
ISSN: ISSN 0022-2623
PubMed: 37115705
DOI: 10.1021/ACS.JMEDCHEM.2C01681
Page generated: Fri Aug 2 17:39:53 2024
ISSN: ISSN 0022-2623
PubMed: 37115705
DOI: 10.1021/ACS.JMEDCHEM.2C01681
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