Fluorine in PDB 3h5u: Hepatitis C Virus Polymerase NS5B with Saccharin Inhibitor 1

All present enzymatic activity of Hepatitis C Virus Polymerase NS5B with Saccharin Inhibitor 1:
2.7.7.48;

The structure of Hepatitis C Virus Polymerase NS5B with Saccharin Inhibitor 1, PDB code: 3h5u 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)	48.68 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.019, 105.664, 125.509, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.9

The binding sites of Fluorine atom in the Hepatitis C Virus Polymerase NS5B with Saccharin Inhibitor 1 (pdb code 3h5u). 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 1, PDB code: 3h5u:
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 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F571 b:21.0 occ:1.00 F30 A:H5U571 0.0 21.0 1.0 C27 A:H5U571 1.4 24.1 1.0 C28 A:H5U571 2.4 23.7 1.0 C26 A:H5U571 2.4 23.3 1.0 CA A:PRO197 3.1 19.2 1.0 CB A:PRO197 3.2 18.7 1.0 CD A:ARG200 3.5 19.9 1.0 CD2 A:LEU384 3.6 21.7 1.0 C29 A:H5U571 3.7 23.6 1.0 C25 A:H5U571 3.7 23.4 1.0 CG A:PRO197 3.7 18.5 1.0 N A:PRO197 3.8 19.2 1.0 OH A:TYR448 3.8 17.5 1.0 CB A:ARG200 4.0 20.2 1.0 CE A:MET414 4.1 18.0 1.0 C9 A:H5U571 4.2 23.6 1.0 CG A:ARG200 4.2 18.2 1.0 CD A:PRO197 4.3 18.6 1.0 C A:PRO197 4.3 20.1 1.0 O A:SER196 4.4 19.5 1.0 C A:SER196 4.4 19.1 1.0 O A:PRO197 4.4 20.1 1.0 NE A:ARG200 4.6 20.5 1.0 CG A:LEU384 4.6 22.8 1.0 O A:HOH605 4.7 18.4 1.0 CZ A:TYR448 4.9 18.0 1.0

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


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F571 b:24.5 occ:1.00 F30 B:H5U571 0.0 24.5 1.0 C27 B:H5U571 1.3 24.5 1.0 C26 B:H5U571 2.4 22.5 1.0 C28 B:H5U571 2.4 21.9 1.0 CA B:PRO197 3.2 19.1 1.0 CB B:PRO197 3.4 18.9 1.0 CD B:ARG200 3.5 20.3 1.0 C25 B:H5U571 3.6 23.1 1.0 C29 B:H5U571 3.6 23.1 1.0 CD1 B:LEU384 3.6 19.4 1.0 CG B:PRO197 3.7 19.2 1.0 OH B:TYR448 3.8 19.8 1.0 N B:PRO197 3.9 19.0 1.0 CB B:ARG200 4.0 21.6 1.0 CE B:MET414 4.1 22.6 1.0 C9 B:H5U571 4.1 23.4 1.0 O B:SER196 4.3 18.6 1.0 CG B:ARG200 4.4 20.5 1.0 C B:SER196 4.4 18.3 1.0 C B:PRO197 4.4 19.4 1.0 CD B:PRO197 4.4 18.6 1.0 O B:PRO197 4.5 19.8 1.0 NE B:ARG200 4.6 19.3 1.0 O B:HOH671 4.7 19.0 1.0 CZ B:TYR448 4.9 19.7 1.0 CG B:LEU384 5.0 19.8 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