Atomistry » Fluorine » PDB 5qc0-5qor » 5qj1
Atomistry »
  Fluorine »
    PDB 5qc0-5qor »
      5qj1 »

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;

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;

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

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:
probe atom residue distance (Å) B Occ
A:F601

b:20.0
occ:1.00
 F19 A:J6J601 0.0 20.0 1.0
C16 A:J6J601 1.4 19.6 1.0
C17 A:J6J601 2.3 18.9 1.0
C15 A:J6J601 2.3 18.1 1.0
H50 A:J6J601 2.6 20.3 1.0
H49 A:J6J601 2.6 20.3 1.0
CG2 A:ILE363 3.3 19.1 1.0
CB A:ILE363 3.4 20.4 1.0
O A:HOH713 3.5 16.5 1.0
C18 A:J6J601 3.6 19.3 1.0
C14 A:J6J601 3.6 17.1 1.0
CD1 A:ILE363 4.0 22.0 1.0
O A:ILE363 4.1 20.5 1.0
CD1 A:LEU360 4.1 23.4 1.0
C13 A:J6J601 4.1 18.0 1.0
CG1 A:VAL321 4.2 19.4 1.0
O A:LEU360 4.2 19.2 1.0
CG1 A:ILE363 4.3 19.9 1.0
CD2 A:LEU204 4.3 20.4 1.0
CD1 A:LEU204 4.4 16.9 1.0
CG2 A:VAL321 4.4 19.1 1.0
H51 A:J6J601 4.5 20.3 1.0
H48 A:J6J601 4.5 20.3 1.0
C A:ILE363 4.5 21.3 1.0
CA A:ILE363 4.6 18.4 1.0
CB A:VAL321 4.9 19.6 1.0
CG2 A:VAL370 4.9 17.2 1.0
CG A:LEU204 4.9 18.8 1.0

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

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:
probe atom residue distance (Å) B Occ
A:F601

b:40.3
occ:1.00
 F42 A:J6J601 0.0 40.3 1.0
C37 A:J6J601 1.4 33.9 1.0
C38 A:J6J601 2.4 30.6 1.0
C36 A:J6J601 2.4 30.2 1.0
H65 A:J6J601 2.7 20.3 1.0
H64 A:J6J601 2.7 20.3 1.0
O A:GLN194 3.5 25.5 1.0
N39 A:J6J601 3.6 34.9 1.0
N35 A:J6J601 3.6 34.8 1.0
C A:GLN194 3.8 25.0 1.0
C A:TYR195 3.9 21.5 1.0
N A:SER196 3.9 17.6 1.0
O A:HOH796 4.0 54.1 1.0
C34 A:J6J601 4.0 33.1 1.0
N A:TYR195 4.2 19.8 1.0
O A:TYR195 4.2 21.6 1.0
CA A:TYR195 4.3 18.3 1.0
CA A:SER196 4.5 17.1 1.0
CA A:GLN194 4.6 19.9 1.0
O A:PHE193 4.6 29.5 1.0
CB A:SER196 4.9 18.2 1.0
OE1 A:GLN199 4.9 21.2 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: Sun Dec 13 12:31:59 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy