Fluorine in PDB 3hky: Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6

All present enzymatic activity of Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6:
2.7.7.48;

The structure of Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6, PDB code: 3hky was solved by O.Nyanguile, H.L.De Bondt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.90 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.274, 107.679, 133.573, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 20.9

The structure of Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6 (pdb code 3hky). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6, PDB code: 3hky:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F579 b:33.0 occ:1.00 F41 A:IX6579 0.0 33.0 1.0 C21 A:IX6579 1.3 30.7 1.0 C20 A:IX6579 2.3 30.3 1.0 C17 A:IX6579 2.3 26.4 1.0 C8 A:IX6579 2.8 29.4 1.0 N7 A:IX6579 2.9 31.4 1.0 O33 A:IX6579 3.3 31.7 1.0 CE1 A:PHE193 3.4 38.9 1.0 CD1 A:TYR448 3.4 47.2 1.0 C32 A:IX6579 3.4 39.4 1.0 C4 A:IX6579 3.4 29.0 1.0 C3 A:IX6579 3.4 27.5 1.0 C19 A:IX6579 3.6 30.0 1.0 CE1 A:TYR448 3.6 44.1 1.0 C16 A:IX6579 3.6 29.2 1.0 C18 A:IX6579 4.1 28.8 1.0 OD1 A:ASN316 4.1 46.0 1.0 CD1 A:PHE193 4.1 34.0 1.0 CZ A:PHE193 4.2 38.1 1.0 C9 A:IX6579 4.3 25.4 1.0 CG A:TYR448 4.4 44.8 1.0 SG A:CYS366 4.5 50.0 1.0 C5 A:IX6579 4.5 27.6 1.0 C2 A:IX6579 4.6 31.1 1.0 C34 A:IX6579 4.6 32.1 1.0 CZ A:TYR448 4.7 43.9 1.0 O23 A:IX6579 4.7 32.2 1.0 CA A:TYR448 4.7 41.7 1.0 O A:HOH737 4.7 42.1 1.0 CG A:ASN316 4.9 43.9 1.0 CB A:TYR448 4.9 44.2 1.0 CB A:CYS366 4.9 47.1 1.0 CB A:ASN316 5.0 46.1 1.0 O30 A:IX6579 5.0 31.3 1.0

Fluorine binding site 2 out of 2 in the Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6 within 5.0Å range: probe atom residue distance (Å) B Occ B:F579 b:43.5 occ:1.00 F41 B:IX6579 0.0 43.5 1.0 C21 B:IX6579 1.3 46.1 1.0 C20 B:IX6579 2.3 44.2 1.0 C17 B:IX6579 2.4 42.3 1.0 C8 B:IX6579 2.8 44.2 1.0 N7 B:IX6579 2.8 43.3 1.0 CE1 B:PHE193 3.2 41.5 1.0 C32 B:IX6579 3.3 45.4 1.0 C3 B:IX6579 3.4 40.2 1.0 O33 B:IX6579 3.4 42.7 1.0 C4 B:IX6579 3.4 42.7 1.0 CD1 B:TYR448 3.4 46.1 1.0 CE1 B:TYR448 3.6 46.4 1.0 C19 B:IX6579 3.6 46.4 1.0 C16 B:IX6579 3.6 42.5 1.0 CD1 B:PHE193 4.0 38.3 1.0 C18 B:IX6579 4.1 40.7 1.0 CZ B:PHE193 4.1 42.0 1.0 OD1 B:ASN316 4.2 46.1 1.0 C9 B:IX6579 4.3 37.5 1.0 CG B:TYR448 4.3 45.9 1.0 C34 B:IX6579 4.5 38.4 1.0 C5 B:IX6579 4.5 42.0 1.0 C2 B:IX6579 4.5 45.9 1.0 O B:HOH798 4.5 47.1 1.0 SG B:CYS366 4.6 51.2 1.0 CA B:TYR448 4.6 43.6 1.0 CZ B:TYR448 4.6 45.7 1.0 O23 B:IX6579 4.7 45.3 1.0 CB B:TYR448 4.8 44.9 1.0 CB B:ASN316 4.9 44.5 1.0 CG B:ASN316 4.9 43.1 1.0 N38 B:IX6579 4.9 43.0 1.0

O.Nyanguile, B.Devogelaere, L.Vijgen, W.Van Den Broeck, F.Pauwels, M.D.Cummings, H.L.De Bondt, A.M.Vos, J.M.Berke, O.Lenz, G.Vandercruyssen, K.Vermeiren, W.Mostmans, P.Dehertogh, F.Delouvroy, S.Vendeville, K.Vandyck, K.Dockx, E.Cleiren, P.Raboisson, K.A.Simmen, G.C.Fanning. 1A/1B Subtype Profiling of Nonnucleoside Polymerase Inhibitors of Hepatitis C Virus J.Virol. V. 84 2923 2010.
ISSN: ISSN 0022-538X
PubMed: 20071590
DOI: 10.1128/JVI.01980-09