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Fluorine in PDB 5twn: Crystal Structure of the Hepatitis C Virus NS5B Rna- Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-6- (Ethylamino)-2-(4-Fluorophenyl)-N-Methylfuro[2,3-B]Pyridine-3- Carboxamide

Enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna- Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-6- (Ethylamino)-2-(4-Fluorophenyl)-N-Methylfuro[2,3-B]Pyridine-3- Carboxamide

All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna- Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-6- (Ethylamino)-2-(4-Fluorophenyl)-N-Methylfuro[2,3-B]Pyridine-3- Carboxamide:
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 5-[3-(Tert-Butylcarbamoyl)Phenyl]-6- (Ethylamino)-2-(4-Fluorophenyl)-N-Methylfuro[2,3-B]Pyridine-3- Carboxamide, PDB code: 5twn was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.12 / 3.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.000, 91.100, 233.300, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 22.3

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 5-[3-(Tert-Butylcarbamoyl)Phenyl]-6- (Ethylamino)-2-(4-Fluorophenyl)-N-Methylfuro[2,3-B]Pyridine-3- Carboxamide (pdb code 5twn). 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 in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-6- (Ethylamino)-2-(4-Fluorophenyl)-N-Methylfuro[2,3-B]Pyridine-3- Carboxamide, PDB code: 5twn:

Fluorine binding site 1 out of 1 in 5twn

Go back to Fluorine Binding Sites List in 5twn
Fluorine binding site 1 out of 1 in the Crystal Structure of the Hepatitis C Virus NS5B Rna- Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-6- (Ethylamino)-2-(4-Fluorophenyl)-N-Methylfuro[2,3-B]Pyridine-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 NS5B Rna- Dependent Rna Polymerase in Complex with 5-[3-(Tert-Butylcarbamoyl)Phenyl]-6- (Ethylamino)-2-(4-Fluorophenyl)-N-Methylfuro[2,3-B]Pyridine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:86.3
occ:1.00
 F9 B:7NG602 0.0 86.3 1.0
C2 B:7NG602 1.4 87.6 1.0
C1 B:7NG602 2.3 88.5 1.0
C3 B:7NG602 2.3 86.8 1.0
H37 B:7NG602 2.6 88.5 1.0
H38 B:7NG602 2.6 86.8 1.0
CG2 B:ILE363 3.2 52.2 1.0
CB B:ILE363 3.4 51.6 1.0
C6 B:7NG602 3.6 86.6 1.0
C4 B:7NG602 3.6 84.4 1.0
O B:ILE363 3.7 60.2 1.0
CD1 B:LEU360 3.8 52.7 1.0
O B:LEU360 4.0 61.5 1.0
CG2 B:VAL370 4.0 58.8 1.0
C5 B:7NG602 4.1 85.2 1.0
CD1 B:LEU204 4.2 58.3 1.0
C B:ILE363 4.2 58.5 1.0
CD1 B:ILE363 4.3 51.7 1.0
CA B:ILE363 4.4 50.0 1.0
H40 B:7NG602 4.5 86.5 1.0
H39 B:7NG602 4.5 84.4 1.0
CG1 B:ILE363 4.5 50.0 1.0
CD2 B:LEU204 4.5 58.5 1.0
CG1 B:VAL321 4.5 47.9 1.0
CG2 B:VAL321 4.7 48.2 1.0
CG B:LEU360 4.7 53.5 1.0
CG B:LEU204 4.8 57.3 1.0

Reference:

K.J.Eastman, K.Parcella, K.S.Yeung, K.A.Grant-Young, J.Zhu, T.Wang, Z.Zhang, Z.Yin, B.R.Beno, S.Sheriff, K.Kish, J.Tredup, A.G.Jardel, V.Halan, K.Ghosh, D.Parker, K.Mosure, H.Fang, Y.K.Wang, J.Lemm, X.Zhuo, U.Hanumegowda, K.Rigat, M.Donoso, M.Tuttle, T.Zvyaga, Z.Haarhoff, N.A.Meanwell, M.G.Soars, S.B.Roberts, J.F.Kadow. The Discovery of A Pan-Genotypic, Primer Grip Inhibitor of Hcv NS5B Polymerase. Medchemcomm V. 8 796 2017.
ISSN: ISSN 2040-2503
PubMed: 30108798
DOI: 10.1039/C6MD00636A
Page generated: Thu Aug 1 15:27:11 2024

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