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Fluorine in PDB 5qj0: Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 NS5B Rna-Dependent Rna Polymerase in Complex with 6- [Ethyl(Methylsulfonyl)Amino]-2-(4-Fluorophenyl)-N-Methyl-5-(3-{[1- (Pyrimidin-2-Yl)Cyclopropyl]Carbamoyl}Phenyl)-1-Benzofuran-3- Carboxamide

Enzymatic activity of Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 NS5B Rna-Dependent Rna Polymerase in Complex with 6- [Ethyl(Methylsulfonyl)Amino]-2-(4-Fluorophenyl)-N-Methyl-5-(3-{[1- (Pyrimidin-2-Yl)Cyclopropyl]Carbamoyl}Phenyl)-1-Benzofuran-3- Carboxamide

All present enzymatic activity of Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 NS5B Rna-Dependent Rna Polymerase in Complex with 6- [Ethyl(Methylsulfonyl)Amino]-2-(4-Fluorophenyl)-N-Methyl-5-(3-{[1- (Pyrimidin-2-Yl)Cyclopropyl]Carbamoyl}Phenyl)-1-Benzofuran-3- Carboxamide:
2.7.7.48;

Protein crystallography data

The structure of Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 NS5B Rna-Dependent Rna Polymerase in Complex with 6- [Ethyl(Methylsulfonyl)Amino]-2-(4-Fluorophenyl)-N-Methyl-5-(3-{[1- (Pyrimidin-2-Yl)Cyclopropyl]Carbamoyl}Phenyl)-1-Benzofuran-3- Carboxamide, PDB code: 5qj0 was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.49 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.250, 89.986, 124.090, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 21

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 NS5B Rna-Dependent Rna Polymerase in Complex with 6- [Ethyl(Methylsulfonyl)Amino]-2-(4-Fluorophenyl)-N-Methyl-5-(3-{[1- (Pyrimidin-2-Yl)Cyclopropyl]Carbamoyl}Phenyl)-1-Benzofuran-3- Carboxamide (pdb code 5qj0). 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 Genotype 2A Strain JFH1 NS5B Rna-Dependent Rna Polymerase in Complex with 6- [Ethyl(Methylsulfonyl)Amino]-2-(4-Fluorophenyl)-N-Methyl-5-(3-{[1- (Pyrimidin-2-Yl)Cyclopropyl]Carbamoyl}Phenyl)-1-Benzofuran-3- Carboxamide, PDB code: 5qj0:

Fluorine binding site 1 out of 1 in 5qj0

Go back to Fluorine Binding Sites List in 5qj0
Fluorine binding site 1 out of 1 in the Crystal Structure of the Hepatitis C Virus Genotype 2A Strain JFH1 NS5B Rna-Dependent Rna Polymerase in Complex with 6- [Ethyl(Methylsulfonyl)Amino]-2-(4-Fluorophenyl)-N-Methyl-5-(3-{[1- (Pyrimidin-2-Yl)Cyclopropyl]Carbamoyl}Phenyl)-1-Benzofuran-3- Carboxamide


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 NS5B Rna-Dependent Rna Polymerase in Complex with 6- [Ethyl(Methylsulfonyl)Amino]-2-(4-Fluorophenyl)-N-Methyl-5-(3-{[1- (Pyrimidin-2-Yl)Cyclopropyl]Carbamoyl}Phenyl)-1-Benzofuran-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:21.5
occ:1.00
 F19 A:J6D601 0.0 21.5 1.0
C16 A:J6D601 1.4 20.5 1.0
C15 A:J6D601 2.3 21.4 1.0
C17 A:J6D601 2.3 21.4 1.0
H50 A:J6D601 2.6 21.4 1.0
H51 A:J6D601 2.6 21.4 1.0
CG2 A:ILE363 3.4 16.4 1.0
CB A:ILE363 3.5 18.4 1.0
C14 A:J6D601 3.6 21.3 1.0
C18 A:J6D601 3.6 21.4 1.0
CD1 A:LEU360 3.8 19.5 1.0
O A:HOH701 3.8 20.3 1.0
O A:ILE363 4.0 20.0 1.0
C13 A:J6D601 4.1 18.6 1.0
O A:LEU360 4.1 20.3 1.0
CD1 A:ILE363 4.2 21.8 1.0
CD1 A:LEU204 4.3 19.4 1.0
CG1 A:VAL321 4.3 15.3 1.0
CD2 A:LEU204 4.4 23.6 1.0
CG2 A:VAL321 4.4 15.1 1.0
CG1 A:ILE363 4.4 17.9 1.0
C A:ILE363 4.4 21.3 1.0
H49 A:J6D601 4.5 21.4 1.0
H52 A:J6D601 4.5 21.4 1.0
CA A:ILE363 4.5 16.1 1.0
CG A:LEU360 4.7 21.8 1.0
CG A:LEU204 4.9 21.1 1.0
CB A:VAL321 4.9 16.0 1.0
CG2 A:VAL370 5.0 18.8 1.0

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: Thu Aug 1 13:16:01 2024

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