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Fluorine in PDB 4nld: Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with Bms-791325 Also Known As (1AR,12BS)-8- Cyclohexyl-N-(Dimethylsulfamoyl)-11-Methoxy-1A-{[(1R,5S)-3-Methyl-3, 8-Diazabicyclo[3.2.1]Oct-8-Yl]Carbonyl}-1,1A,2,12B- Tetrahydrocyclopropa[D]Indolo[2,1-A][2]Benzazepine-5-Carboxamide and 2-(4-Fluorophenyl)-N-Methyl-6-[(Methylsulfonyl)Amino]-5-(Propan-2- Yloxy)-1-Benzofuran-3-Carboxamide
Enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with Bms-791325 Also Known As (1AR,12BS)-8- Cyclohexyl-N-(Dimethylsulfamoyl)-11-Methoxy-1A-{[(1R,5S)-3-Methyl-3, 8-Diazabicyclo[3.2.1]Oct-8-Yl]Carbonyl}-1,1A,2,12B- Tetrahydrocyclopropa[D]Indolo[2,1-A][2]Benzazepine-5-Carboxamide and 2-(4-Fluorophenyl)-N-Methyl-6-[(Methylsulfonyl)Amino]-5-(Propan-2- Yloxy)-1-Benzofuran-3-Carboxamide
All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with Bms-791325 Also Known As (1AR,12BS)-8- Cyclohexyl-N-(Dimethylsulfamoyl)-11-Methoxy-1A-{[(1R,5S)-3-Methyl-3, 8-Diazabicyclo[3.2.1]Oct-8-Yl]Carbonyl}-1,1A,2,12B- Tetrahydrocyclopropa[D]Indolo[2,1-A][2]Benzazepine-5-Carboxamide and 2-(4-Fluorophenyl)-N-Methyl-6-[(Methylsulfonyl)Amino]-5-(Propan-2- Yloxy)-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 NS5B Rna-Dependent Rna Polymerase Complex with Bms-791325 Also Known As (1AR,12BS)-8- Cyclohexyl-N-(Dimethylsulfamoyl)-11-Methoxy-1A-{[(1R,5S)-3-Methyl-3, 8-Diazabicyclo[3.2.1]Oct-8-Yl]Carbonyl}-1,1A,2,12B- Tetrahydrocyclopropa[D]Indolo[2,1-A][2]Benzazepine-5-Carboxamide and 2-(4-Fluorophenyl)-N-Methyl-6-[(Methylsulfonyl)Amino]-5-(Propan-2- Yloxy)-1-Benzofuran-3-Carboxamide, PDB code: 4nld
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 39.42 / 2.75 |
| Space group | I 2 2 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 73.000, 120.600, 201.500, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 21.3 / 25.3 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with Bms-791325 Also Known As (1AR,12BS)-8- Cyclohexyl-N-(Dimethylsulfamoyl)-11-Methoxy-1A-{[(1R,5S)-3-Methyl-3, 8-Diazabicyclo[3.2.1]Oct-8-Yl]Carbonyl}-1,1A,2,12B- Tetrahydrocyclopropa[D]Indolo[2,1-A][2]Benzazepine-5-Carboxamide and 2-(4-Fluorophenyl)-N-Methyl-6-[(Methylsulfonyl)Amino]-5-(Propan-2- Yloxy)-1-Benzofuran-3-Carboxamide
(pdb code 4nld). 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 the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with Bms-791325 Also Known As (1AR,12BS)-8- Cyclohexyl-N-(Dimethylsulfamoyl)-11-Methoxy-1A-{[(1R,5S)-3-Methyl-3, 8-Diazabicyclo[3.2.1]Oct-8-Yl]Carbonyl}-1,1A,2,12B- Tetrahydrocyclopropa[D]Indolo[2,1-A][2]Benzazepine-5-Carboxamide and 2-(4-Fluorophenyl)-N-Methyl-6-[(Methylsulfonyl)Amino]-5-(Propan-2- Yloxy)-1-Benzofuran-3-Carboxamide, PDB code: 4nld:
In total only one binding site of Fluorine was determined in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with Bms-791325 Also Known As (1AR,12BS)-8- Cyclohexyl-N-(Dimethylsulfamoyl)-11-Methoxy-1A-{[(1R,5S)-3-Methyl-3, 8-Diazabicyclo[3.2.1]Oct-8-Yl]Carbonyl}-1,1A,2,12B- Tetrahydrocyclopropa[D]Indolo[2,1-A][2]Benzazepine-5-Carboxamide and 2-(4-Fluorophenyl)-N-Methyl-6-[(Methylsulfonyl)Amino]-5-(Propan-2- Yloxy)-1-Benzofuran-3-Carboxamide, PDB code: 4nld:
Fluorine binding site 1 out of 1 in 4nld
Go back to
Fluorine Binding Sites List in 4nld
Fluorine binding site 1 out
of 1 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with Bms-791325 Also Known As (1AR,12BS)-8- Cyclohexyl-N-(Dimethylsulfamoyl)-11-Methoxy-1A-{[(1R,5S)-3-Methyl-3, 8-Diazabicyclo[3.2.1]Oct-8-Yl]Carbonyl}-1,1A,2,12B- Tetrahydrocyclopropa[D]Indolo[2,1-A][2]Benzazepine-5-Carboxamide and 2-(4-Fluorophenyl)-N-Methyl-6-[(Methylsulfonyl)Amino]-5-(Propan-2- Yloxy)-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 NS5B Rna-Dependent Rna Polymerase Complex with Bms-791325 Also Known As (1AR,12BS)-8- Cyclohexyl-N-(Dimethylsulfamoyl)-11-Methoxy-1A-{[(1R,5S)-3-Methyl-3, 8-Diazabicyclo[3.2.1]Oct-8-Yl]Carbonyl}-1,1A,2,12B- Tetrahydrocyclopropa[D]Indolo[2,1-A][2]Benzazepine-5-Carboxamide and 2-(4-Fluorophenyl)-N-Methyl-6-[(Methylsulfonyl)Amino]-5-(Propan-2- Yloxy)-1-Benzofuran-3-Carboxamide within 5.0Å range:
|
Reference:
R.G.Gentles,
M.Ding,
J.A.Bender,
C.P.Bergstrom,
K.Grant-Young,
P.Hewawasam,
T.Hudyma,
S.Martin,
A.Nickel,
A.Regueiro-Ren,
Y.Tu,
Z.Yang,
K.S.Yeung,
X.Zheng,
S.Chao,
J.H.Sun,
B.R.Beno,
D.M.Camac,
C.H.Chang,
M.Gao,
P.E.Morin,
S.Sheriff,
J.Tredup,
J.Wan,
M.R.Witmer,
D.Xie,
U.Hanumegowda,
J.Knipe,
K.Mosure,
K.S.Santone,
D.D.Parker,
X.Zhuo,
J.Lemm,
M.Liu,
L.Pelosi,
K.Rigat,
S.Voss,
Y.Wang,
Y.K.Wang,
R.J.Colonno,
M.Gao,
S.B.Roberts,
Q.Gao,
A.Ng,
N.A.Meanwell,
J.F.Kadow.
Discovery and Preclinical Characterization of the Cyclopropylindolobenzazepine Bms-791325, A Potent Allosteric Inhibitor of the Hepatitis C Virus NS5B Polymerase. J.Med.Chem. V. 57 1855 2014.
ISSN: ISSN 0022-2623
PubMed: 24397558
DOI: 10.1021/JM4016894
Page generated: Thu Aug 1 04:19:48 2024
ISSN: ISSN 0022-2623
PubMed: 24397558
DOI: 10.1021/JM4016894
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