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Fluorine in PDB 5qj1: Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide
Enzymatic activity of Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide
All present enzymatic activity of Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide:
2.7.7.48;
2.7.7.48;
Protein crystallography data
The structure of Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide, PDB code: 5qj1
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 21.32 / 2.17 |
| Space group | P 21 21 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 93.440, 116.550, 64.710, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 17.7 / 21 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide
(pdb code 5qj1). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide, PDB code: 5qj1:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide, PDB code: 5qj1:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 5qj1
Go back to
Fluorine Binding Sites List in 5qj1
Fluorine binding site 1 out
of 2 in the Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide
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 the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 5qj1
Go back to
Fluorine Binding Sites List in 5qj1
Fluorine binding site 2 out
of 2 in the Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide
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 Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 L30S NS5B Rna-Dependent Rna Polymerase in Complex with 6- (Ethylamino)-2-(4-Fluorophenyl)-5-(3-{[1-(5-Fluoropyrimidin-2-Yl) Cyclopropyl]Carbamoyl}-4-Methoxyphenyl)-N-Methyl-1-Benzofuran-3- Carboxamide within 5.0Å range:
|
Reference:
K.S.Yeung,
B.R.Beno,
K.Mosure,
J.Zhu,
K.A.Grant-Young,
K.Parcella,
P.Anjanappa,
R.O.Bora,
K.Selvakumar,
Y.K.Wang,
H.Fang,
R.Krause,
K.Rigat,
M.Liu,
J.Lemm,
S.Sheriff,
M.Witmer,
J.Tredup,
A.Jardel,
K.Kish,
D.Parker,
R.Haskell,
K.Santone,
N.A.Meanwell,
M.G.Soars,
S.B.Roberts,
J.F.Kadow.
Structure-Property Basis For Solving Transporter-Mediated Efflux and Pan-Genotypic Inhibition in Hcv NS5B Inhibitors. Acs Med Chem Lett V. 9 1217 2018.
ISSN: ISSN 1948-5875
PubMed: 30613329
DOI: 10.1021/ACSMEDCHEMLETT.8B00379
Page generated: Tue Jul 15 06:26:28 2025
ISSN: ISSN 1948-5875
PubMed: 30613329
DOI: 10.1021/ACSMEDCHEMLETT.8B00379
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