Fluorine in PDB 6w4g: Hepatitis C Virus Polymerase NS5B with Ro Inhibitor For Sar Studies

All present enzymatic activity of Hepatitis C Virus Polymerase NS5B with Ro Inhibitor For Sar Studies:
2.7.7.48;

The structure of Hepatitis C Virus Polymerase NS5B with Ro Inhibitor For Sar Studies, PDB code: 6w4g was solved by S.F.Harris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.64 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.478, 104.704, 126.119, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 24.7

The binding sites of Fluorine atom in the Hepatitis C Virus Polymerase NS5B with Ro Inhibitor For Sar Studies (pdb code 6w4g). 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 Ro Inhibitor For Sar Studies, PDB code: 6w4g:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hepatitis C Virus Polymerase NS5B with Ro Inhibitor For Sar Studies


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 Ro Inhibitor For Sar Studies within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:50.4 occ:1.00 F17 A:SL4601 0.0 50.4 1.0 C11 A:SL4601 1.3 55.8 1.0 C12 A:SL4601 2.3 55.4 1.0 C10 A:SL4601 2.4 50.8 1.0 C31 A:SL4601 2.6 64.3 1.0 N32 A:SL4601 3.3 62.8 1.0 CD A:ARG200 3.4 34.3 1.0 CA A:PRO197 3.6 34.3 1.0 C13 A:SL4601 3.6 56.0 1.0 C9 A:SL4601 3.7 47.2 1.0 OH A:TYR448 3.8 39.7 1.0 CB A:PRO197 3.9 37.4 1.0 CD2 A:LEU384 3.9 47.7 1.0 C8 A:SL4601 4.2 47.4 1.0 CG A:PRO197 4.2 39.1 1.0 CB A:ARG200 4.2 39.4 1.0 CE A:MET414 4.2 44.7 1.0 CG A:ARG200 4.3 37.0 1.0 NE A:ARG200 4.3 39.2 1.0 N A:PRO197 4.3 32.1 1.0 CG A:LEU384 4.5 48.7 1.0 O A:HOH734 4.5 37.5 1.0 O A:PRO197 4.6 47.0 1.0 C A:PRO197 4.7 40.4 1.0 O A:SER196 4.8 31.2 1.0 C A:SER196 4.9 30.8 1.0 CZ A:TYR448 4.9 37.7 1.0 CB A:LEU384 4.9 44.8 1.0 CD A:PRO197 5.0 31.3 1.0

Fluorine binding site 2 out of 2 in the Hepatitis C Virus Polymerase NS5B with Ro Inhibitor For Sar Studies


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 Ro Inhibitor For Sar Studies within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:46.1 occ:1.00 F17 B:SL4601 0.0 46.1 1.0 C11 B:SL4601 1.4 53.4 1.0 C12 B:SL4601 2.4 50.9 1.0 C10 B:SL4601 2.4 43.8 1.0 C31 B:SL4601 2.8 59.3 1.0 CA B:PRO197 3.5 34.0 1.0 CD B:ARG200 3.5 34.9 1.0 N32 B:SL4601 3.5 55.2 1.0 CD2 B:LEU384 3.6 50.6 1.0 C9 B:SL4601 3.6 48.4 1.0 OH B:TYR448 3.6 40.8 1.0 C13 B:SL4601 3.7 51.5 1.0 CB B:PRO197 3.7 36.9 1.0 CG B:PRO197 3.8 39.6 1.0 N B:PRO197 4.0 35.0 1.0 CE B:MET414 4.1 44.8 1.0 C8 B:SL4601 4.1 45.9 1.0 CB B:ARG200 4.2 36.6 1.0 O B:HOH787 4.4 32.8 1.0 CG B:ARG200 4.5 35.4 1.0 CD B:PRO197 4.5 37.0 1.0 NE B:ARG200 4.6 38.5 1.0 O B:SER196 4.6 34.8 1.0 C B:SER196 4.6 37.0 1.0 C B:PRO197 4.6 35.7 1.0 CG B:LEU384 4.7 49.8 1.0 O B:PRO197 4.7 38.7 1.0 CZ B:TYR448 4.7 39.1 1.0 CE1 B:TYR448 4.9 40.8 1.0

A.Tosstorff, J.C.Cole, R.Taylor, S.F.Harris, B.Kuhn. Identification of Noncompetitive Protein-Ligand Interactions For Structural Optimization. J.Chem.Inf.Model. 2020.
ISSN: ESSN 1549-960X
PubMed: 33085891
DOI: 10.1021/ACS.JCIM.0C00858