Fluorine in PDB 3hkw: Hcv NS5B Genotype 1A in Complex with 1,5 Benzodiazepine Inhibitor 6

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

The structure of Hcv NS5B Genotype 1A in Complex with 1,5 Benzodiazepine Inhibitor 6, PDB code: 3hkw 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)	136.08 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	53.525, 271.306, 61.007, 90.00, 98.82, 90.00
R / Rfree (%)	17 / 18.9

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

Fluorine binding site 1 out of 3 in the Hcv NS5B Genotype 1A in Complex with 1,5 Benzodiazepine Inhibitor 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 Genotype 1A in Complex with 1,5 Benzodiazepine Inhibitor 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:F579 b:11.3 occ:1.00 F41 A:IX6579 0.0 11.3 1.0 C21 A:IX6579 1.3 9.3 1.0 C20 A:IX6579 2.3 7.4 1.0 C17 A:IX6579 2.3 6.8 1.0 C8 A:IX6579 2.7 8.1 1.0 N7 A:IX6579 2.8 8.8 1.0 O33 A:IX6579 3.2 13.6 1.0 C32 A:IX6579 3.3 11.9 1.0 CE1 A:PHE193 3.3 11.4 1.0 C4 A:IX6579 3.4 7.4 1.0 C3 A:IX6579 3.4 7.4 1.0 CD1 A:TYR448 3.5 10.3 1.0 C16 A:IX6579 3.6 10.0 1.0 C19 A:IX6579 3.6 8.5 1.0 CE1 A:TYR448 3.9 7.6 1.0 C18 A:IX6579 4.1 9.2 1.0 CD1 A:PHE193 4.2 10.2 1.0 CZ A:PHE193 4.2 8.4 1.0 C9 A:IX6579 4.2 6.0 1.0 CG A:TYR448 4.4 8.2 1.0 C5 A:IX6579 4.4 7.5 1.0 SG A:CYS366 4.5 10.7 1.0 C34 A:IX6579 4.5 10.7 1.0 C2 A:IX6579 4.5 6.6 1.0 O A:HOH686 4.5 15.8 1.0 CA A:TYR448 4.5 8.6 1.0 O A:HOH821 4.7 16.4 1.0 O23 A:IX6579 4.7 11.7 1.0 CB A:TYR448 4.8 9.0 1.0 O A:HOH673 4.9 15.4 1.0 N38 A:IX6579 4.9 11.1 1.0 CB A:CYS366 4.9 8.0 1.0 O30 A:IX6579 5.0 8.5 1.0 CZ A:TYR448 5.0 8.9 1.0

Fluorine binding site 2 out of 3 in the Hcv NS5B Genotype 1A in Complex with 1,5 Benzodiazepine Inhibitor 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 Genotype 1A in Complex with 1,5 Benzodiazepine Inhibitor 6 within 5.0Å range: probe atom residue distance (Å) B Occ B:F579 b:14.2 occ:1.00 F41 B:IX6579 0.0 14.2 1.0 C21 B:IX6579 1.3 8.7 1.0 C20 B:IX6579 2.3 10.3 1.0 C17 B:IX6579 2.3 8.9 1.0 C8 B:IX6579 2.7 7.7 1.0 N7 B:IX6579 2.8 8.7 1.0 O33 B:IX6579 3.2 13.8 1.0 CE1 B:PHE193 3.2 13.6 1.0 C32 B:IX6579 3.3 12.6 1.0 C4 B:IX6579 3.4 8.4 1.0 C3 B:IX6579 3.4 8.1 1.0 CD1 B:TYR448 3.5 10.6 1.0 C19 B:IX6579 3.6 9.8 1.0 C16 B:IX6579 3.6 9.8 1.0 CE1 B:TYR448 3.9 10.3 1.0 C18 B:IX6579 4.1 11.7 1.0 CZ B:PHE193 4.1 9.8 1.0 CD1 B:PHE193 4.1 10.6 1.0 C9 B:IX6579 4.3 7.5 1.0 SG B:CYS366 4.4 12.0 1.0 CG B:TYR448 4.4 7.5 1.0 C34 B:IX6579 4.4 10.0 1.0 CA B:TYR448 4.5 7.7 1.0 C5 B:IX6579 4.5 9.4 1.0 O B:HOH865 4.5 17.8 1.0 C2 B:IX6579 4.6 7.7 1.0 O B:HOH773 4.7 17.5 1.0 O23 B:IX6579 4.7 14.0 1.0 CB B:TYR448 4.8 9.1 1.0 N38 B:IX6579 4.9 10.9 1.0 CB B:CYS366 4.9 9.8 1.0

Fluorine binding site 3 out of 3 in the Hcv NS5B Genotype 1A in Complex with 1,5 Benzodiazepine Inhibitor 6


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hcv NS5B Genotype 1A in Complex with 1,5 Benzodiazepine Inhibitor 6 within 5.0Å range: probe atom residue distance (Å) B Occ C:F579 b:15.3 occ:1.00 F41 C:IX6579 0.0 15.3 1.0 C21 C:IX6579 1.3 12.5 1.0 C17 C:IX6579 2.3 11.3 1.0 C20 C:IX6579 2.4 10.8 1.0 C8 C:IX6579 2.7 10.9 1.0 N7 C:IX6579 2.8 13.1 1.0 O33 C:IX6579 3.2 19.2 1.0 C32 C:IX6579 3.2 15.9 1.0 CE1 C:PHE193 3.2 13.7 1.0 C3 C:IX6579 3.3 11.0 1.0 C4 C:IX6579 3.3 9.3 1.0 CD1 C:TYR448 3.5 11.6 1.0 C16 C:IX6579 3.6 11.9 1.0 C19 C:IX6579 3.6 12.3 1.0 CE1 C:TYR448 4.0 11.9 1.0 CZ C:PHE193 4.1 13.1 1.0 C18 C:IX6579 4.1 11.0 1.0 CD1 C:PHE193 4.2 11.6 1.0 C9 C:IX6579 4.2 11.9 1.0 C34 C:IX6579 4.4 13.4 1.0 O C:HOH733 4.4 19.1 1.0 CG C:TYR448 4.4 9.8 1.0 SG C:CYS366 4.4 13.3 1.0 C2 C:IX6579 4.5 8.2 1.0 C5 C:IX6579 4.5 10.6 1.0 CA C:TYR448 4.5 11.7 1.0 O C:HOH720 4.6 22.8 1.0 O23 C:IX6579 4.7 13.8 1.0 CB C:TYR448 4.8 11.3 1.0 N38 C:IX6579 4.8 12.5 1.0 CB C:CYS366 4.9 13.2 1.0 O C:HOH852 5.0 19.2 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