Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hcv NS5B Polymerase Genotype 1B in Complex with 1,5 Benzodiazepine 6, PDB code: 3hky:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl585 b:73.8 occ:1.00 O A:HOH958 3.4 51.6 1.0 O A:HOH904 4.2 43.1 1.0 CG A:ARG65 4.2 53.1 1.0 CD1 A:LEU68 4.4 45.4 1.0 CD A:ARG65 4.4 53.7 1.0 O A:HOH933 4.9 37.3 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl581 b:64.7 occ:1.00 N B:CYS223 3.8 49.5 1.0 CA B:CYS223 4.2 49.2 1.0 SG B:CYS223 4.4 62.2 1.0 NH1 B:ARG48 4.4 60.5 1.0 O B:HOH801 4.4 46.9 1.0 CB B:CYS223 4.9 50.5 1.0 C B:ARG222 5.0 50.3 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