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Zinc in PDB 4mia: Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide)

Enzymatic activity of Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide)

All present enzymatic activity of Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide):
2.7.7.48;

Protein crystallography data

The structure of Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide), PDB code: 4mia was solved by S.F.Harris, A.G.Villasenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.80 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.981, 104.816, 125.284, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 27.9

Zinc Binding Sites:

The binding sites of Zinc atom in the Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide) (pdb code 4mia). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide), PDB code: 4mia:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4mia

Go back to Zinc Binding Sites List in 4mia
Zinc binding site 1 out of 2 in the Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn601

b:93.5
occ:1.00
 OD2 A:ASP66 1.9 54.2 1.0
CG A:ASP66 2.7 46.0 1.0
OD1 A:ASP66 2.9 45.9 1.0
O A:HOH750 3.2 17.1 1.0
O A:HOH793 4.0 27.2 1.0
CB A:ASP66 4.1 34.6 1.0
CB A:ASP62 4.8 36.8 1.0
O A:ASP62 4.8 36.5 1.0

Zinc binding site 2 out of 2 in 4mia

Go back to Zinc Binding Sites List in 4mia
Zinc binding site 2 out of 2 in the Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with RG7109 (N-{4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-2,5- Dihydropyridin-3-Yl)Quinolin-3-Yl]Phenyl}Methanesulfonamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn601

b:90.7
occ:1.00
 OD2 B:ASP66 1.9 60.1 1.0
CG B:ASP66 2.7 51.7 1.0
OD1 B:ASP66 3.0 50.3 1.0
O B:HOH736 4.0 35.4 1.0
CB B:ASP66 4.0 40.6 1.0
O B:HOH737 4.1 44.9 1.0
O B:HOH794 4.8 28.1 1.0

Reference:

F.X.Talamas, S.C.Abbot, S.Anand, K.A.Brameld, D.S.Carter, J.Chen, D.Davis, J.De Vicente, A.D.Fung, L.Gong, S.F.Harris, P.Inbar, S.S.Labadie, E.K.Lee, R.Lemoine, S.Le Pogam, V.Leveque, J.Li, J.Mcintosh, I.Najera, J.Park, A.Railkar, S.Rajyaguru, M.Sangi, R.C.Schoenfeld, L.R.Staben, Y.Tan, J.P.Taygerly, A.G.Villasenor, P.E.Weller. Discovery of N-[4-[6-Tert-Butyl-5-Methoxy-8-(6-Methoxy-2-Oxo-1H-Pyridin- 3-Yl)-3-Quinolyl]Phenyl]Methanesulfonamide (RG7109), A Potent Inhibitor of the Hepatitis C Virus NS5B Polymerase. J.Med.Chem. V. 57 1914 2014.
ISSN: ISSN 0022-2623
PubMed: 24195700
DOI: 10.1021/JM401329S
Page generated: Wed Dec 16 05:35:25 2020

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