Fluorine in PDB 3h5s: Hepatitis C Virus Polymerase NS5B with Saccharin Inhibitor

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

The structure of Hepatitis C Virus Polymerase NS5B with Saccharin Inhibitor, PDB code: 3h5s was solved by S.F.Harris, A.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.59 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.631, 105.803, 125.632, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 25

The binding sites of Fluorine atom in the Hepatitis C Virus Polymerase NS5B with Saccharin Inhibitor (pdb code 3h5s). 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 Saccharin Inhibitor, PDB code: 3h5s:
Jump to Fluorine binding site number: 1; 2;

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


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 Saccharin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F571 b:17.7 occ:1.00 F28 A:H5S571 0.0 17.7 1.0 C10 A:H5S571 1.3 16.7 1.0 C9 A:H5S571 2.4 16.1 1.0 C11 A:H5S571 2.4 16.4 1.0 C29 A:H5S571 2.8 16.3 1.0 CA A:PRO197 3.3 16.2 1.0 CD A:ARG200 3.5 17.3 1.0 C12 A:H5S571 3.6 16.7 1.0 C8 A:H5S571 3.6 16.6 1.0 CB A:PRO197 3.7 16.3 1.0 CD1 A:LEU384 3.8 13.9 1.0 CG A:PRO197 3.9 16.1 1.0 OH A:TYR448 3.9 16.1 1.0 N A:PRO197 4.0 15.4 1.0 CB A:ARG200 4.1 17.4 1.0 C7 A:H5S571 4.1 17.1 1.0 CE A:MET414 4.2 14.8 1.0 CG A:ARG200 4.4 16.5 1.0 C A:PRO197 4.5 16.6 1.0 CD A:PRO197 4.5 15.1 1.0 NE A:ARG200 4.5 15.2 1.0 O A:PRO197 4.5 16.7 1.0 C A:SER196 4.5 14.8 1.0 O A:SER196 4.6 14.1 1.0 O A:HOH599 4.6 14.4 1.0

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


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 Saccharin Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F571 b:18.0 occ:1.00 F28 B:H5S571 0.0 18.0 1.0 C10 B:H5S571 1.4 18.2 1.0 C9 B:H5S571 2.4 18.5 1.0 C11 B:H5S571 2.4 17.9 1.0 C29 B:H5S571 2.8 18.3 1.0 CA B:PRO197 3.3 15.7 1.0 CD B:ARG200 3.3 15.4 1.0 CD1 B:LEU384 3.6 17.0 1.0 C12 B:H5S571 3.7 18.1 1.0 C8 B:H5S571 3.7 17.9 1.0 CB B:PRO197 3.7 16.4 1.0 CG B:PRO197 3.9 16.0 1.0 N B:PRO197 4.0 15.9 1.0 CB B:ARG200 4.0 16.0 1.0 OH B:TYR448 4.1 14.0 1.0 CE B:MET414 4.2 11.2 1.0 C7 B:H5S571 4.2 17.8 1.0 CG B:ARG200 4.2 14.4 1.0 NE B:ARG200 4.4 15.5 1.0 C B:PRO197 4.4 15.5 1.0 O B:PRO197 4.4 15.6 1.0 CD B:PRO197 4.5 15.7 1.0 O B:HOH716 4.6 16.7 1.0 O B:SER196 4.6 15.5 1.0 C B:SER196 4.6 15.2 1.0 CG B:LEU384 4.9 17.6 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, G.Adjabeng, T.R.Elworthy, J.Li, B.Wang, J.T.Bamberg, S.F.Harris, A.Wong, V.J.Leveque, I.Najera, S.Le Pogam, S.Rajyaguru, G.Ao-Ieong, L.Alexandrova, S.Larrabee, M.Brandl, A.Briggs, S.Sukhtankar, R.Farrell. Non-Nucleoside Inhibitors of Hcv Polymerase NS5B. Part 4: Structure-Based Design, Synthesis, and Biological Evaluation of Benzo[D]Isothiazole-1,1-Dioxides Bioorg.Med.Chem.Lett. V. 19 5652 2009.
ISSN: ISSN 0960-894X
PubMed: 19709881
DOI: 10.1016/J.BMCL.2009.08.022