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Fluorine in PDB 5pzl: Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide
Enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide
All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide:
2.7.7.48;
2.7.7.48;
Protein crystallography data
The structure of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide, PDB code: 5pzl
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 41.44 / 2.06 |
| Space group | P 21 21 21 |
| Cell size a, b, c (Å), α, β, γ (°) | 66.200, 91.300, 232.500, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 19.7 / 22.8 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide
(pdb code 5pzl). 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 NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide, PDB code: 5pzl:
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 NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide, PDB code: 5pzl:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 5pzl
Go back to
Fluorine Binding Sites List in 5pzl
Fluorine binding site 1 out
of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide
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 NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 5pzl
Go back to
Fluorine Binding Sites List in 5pzl
Fluorine binding site 2 out
of 2 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide
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 NS5B Rna-Dependent Rna Polymerase in Complex with 2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4- Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro- 1LAMBDA~6~,2,4-Benzothiadiazin-7-Yl}Oxy)Acetamide within 5.0Å range:
|
Reference:
K.S.Yeung,
B.R.Beno,
K.Parcella,
J.A.Bender,
K.A.Grant-Young,
A.Nickel,
P.Gunaga,
P.Anjanappa,
R.O.Bora,
K.Selvakumar,
K.Rigat,
Y.K.Wang,
M.Liu,
J.Lemm,
K.Mosure,
S.Sheriff,
C.Wan,
M.Witmer,
K.Kish,
U.Hanumegowda,
X.Zhuo,
Y.Z.Shu,
D.Parker,
R.Haskell,
A.Ng,
Q.Gao,
E.Colston,
J.Raybon,
D.M.Grasela,
K.Santone,
M.Gao,
N.A.Meanwell,
M.Sinz,
M.G.Soars,
J.O.Knipe,
S.B.Roberts,
J.F.Kadow.
Discovery of A Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (Bms-929075) Advanced to Phase 1 Clinical Studies. J. Med. Chem. V. 60 4369 2017.
ISSN: ISSN 1520-4804
PubMed: 28430437
DOI: 10.1021/ACS.JMEDCHEM.7B00328
Page generated: Sun Dec 13 12:30:57 2020
ISSN: ISSN 1520-4804
PubMed: 28430437
DOI: 10.1021/ACS.JMEDCHEM.7B00328
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