Fluorine in PDB 3h59: Hepatitis C Virus Polymerase NS5B with Thiazine Inhibitor 2

All present enzymatic activity of Hepatitis C Virus Polymerase NS5B with Thiazine Inhibitor 2:
2.7.7.48;

The structure of Hepatitis C Virus Polymerase NS5B with Thiazine Inhibitor 2, PDB code: 3h59 was solved by S.F.Harris, M.Ghate, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.09 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.855, 106.417, 127.195, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.6

The binding sites of Fluorine atom in the Hepatitis C Virus Polymerase NS5B with Thiazine Inhibitor 2 (pdb code 3h59). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hepatitis C Virus Polymerase NS5B with Thiazine Inhibitor 2, PDB code: 3h59:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hepatitis C Virus Polymerase NS5B with Thiazine Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hepatitis C Virus Polymerase NS5B with Thiazine Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F571 b:18.9 occ:1.00 F32 A:H59571 0.0 18.9 1.0 C4 A:H59571 1.4 17.2 1.0 C3 A:H59571 2.4 17.1 1.0 C5 A:H59571 2.4 18.7 1.0 C33 A:H59571 2.8 17.1 1.0 CA A:PRO197 3.3 18.0 1.0 CD A:ARG200 3.4 17.9 1.0 C2 A:H59571 3.7 18.8 1.0 C6 A:H59571 3.7 17.8 1.0 CB A:PRO197 3.8 17.6 1.0 CD1 A:LEU384 3.8 17.6 1.0 CB A:ARG200 3.9 19.0 1.0 CE A:MET414 3.9 17.0 1.0 OH A:TYR448 4.0 18.7 1.0 N A:PRO197 4.0 18.0 1.0 CG A:PRO197 4.0 18.2 1.0 C1 A:H59571 4.2 17.0 1.0 CG A:ARG200 4.2 18.1 1.0 O A:PRO197 4.4 18.1 1.0 C A:PRO197 4.4 18.4 1.0 C A:SER196 4.5 17.9 1.0 O A:SER196 4.5 17.8 1.0 NE A:ARG200 4.5 19.7 1.0 CD A:PRO197 4.6 17.6 1.0 O A:HOH582 4.7 15.4 1.0

Fluorine binding site 2 out of 2 in the Hepatitis C Virus Polymerase NS5B with Thiazine Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hepatitis C Virus Polymerase NS5B with Thiazine Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F571 b:21.4 occ:1.00 F32 B:H59571 0.0 21.4 1.0 C4 B:H59571 1.4 20.6 1.0 C3 B:H59571 2.4 18.9 1.0 C5 B:H59571 2.4 19.7 1.0 C33 B:H59571 2.8 19.0 1.0 CA B:PRO197 3.2 20.6 1.0 CD B:ARG200 3.5 20.3 1.0 CB B:PRO197 3.6 20.6 1.0 CD1 B:LEU384 3.6 18.5 1.0 C2 B:H59571 3.7 19.1 1.0 C6 B:H59571 3.7 19.0 1.0 CG B:PRO197 3.9 20.8 1.0 CB B:ARG200 3.9 21.1 1.0 N B:PRO197 3.9 20.5 1.0 OH B:TYR448 4.1 17.7 1.0 C1 B:H59571 4.2 18.4 1.0 C B:PRO197 4.3 20.9 1.0 O B:PRO197 4.3 20.8 1.0 CG B:ARG200 4.3 20.8 1.0 O B:SER196 4.4 19.3 1.0 CE B:MET414 4.5 16.4 1.0 CD B:PRO197 4.5 20.6 1.0 C B:SER196 4.5 20.1 1.0 NE B:ARG200 4.6 20.1 1.0 O B:HOH599 4.8 17.1 1.0 CG B:LEU384 5.0 19.6 1.0

J.De Vicente, R.T.Hendricks, D.B.Smith, J.B.Fell, J.Fischer, S.R.Spencer, P.J.Stengel, P.Mohr, J.E.Robinson, J.F.Blake, R.K.Hilgenkamp, C.Yee, J.Zhao, T.R.Elworthy, J.Tracy, E.Chin, J.Li, A.Lui, B.Wang, C.Oshiro, S.F.Harris, M.Ghate, V.J.Leveque, I.Najera, S.Le Pogam, S.Rajyaguru, G.Ao-Ieong, L.Alexandrova, B.Fitch, M.Brandl, M.Masjedizadeh, S.Y.Wu, S.De Keczer, T.Voronin. Non-Nucleoside Inhibitors of Hcv Polymerase NS5B. Part 3: Synthesis and Optimization Studies of Benzothiazine-Substituted Tetramic Acids Bioorg.Med.Chem.Lett. V. 19 5648 2009.
ISSN: ISSN 0960-894X
PubMed: 19700319
DOI: 10.1016/J.BMCL.2009.08.023