Nickel in PDB 3g86: Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor

All present enzymatic activity of Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor:
2.7.7.48;

The structure of Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor, PDB code: 3g86 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)	48.97 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.915, 106.169, 126.940, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 23.8

The structure of Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Nickel atom in the Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor (pdb code 3g86). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 2 binding sites of Nickel where determined in the Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor, PDB code: 3g86:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in the Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni700 b:55.4 occ:1.00 OD2 A:ASP66 2.2 20.2 1.0 O A:HOH807 3.1 31.6 1.0 CG A:ASP66 3.1 16.8 1.0 OD1 A:ASP66 3.3 16.6 1.0 O A:HOH808 3.4 44.4 1.0 O A:HOH772 4.0 27.1 1.0 CB A:ASP66 4.4 15.3 1.0 CB A:ASP62 4.6 16.5 1.0 O A:ASP62 4.8 14.8 1.0 C A:ASP62 5.0 14.9 1.0

Nickel binding site 2 out of 2 in the Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Thiazine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni701 b:60.8 occ:1.00 OD2 B:ASP66 2.1 21.7 1.0 O B:HOH790 2.8 29.5 1.0 CG B:ASP66 3.0 17.8 1.0 OD1 B:ASP66 3.3 20.5 1.0 O B:HOH709 3.8 25.2 1.0 CB B:ASP66 4.4 14.3 1.0 O B:ASP62 4.6 13.1 1.0 CB B:ASP62 4.7 15.6 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.Tracy, E.Chin, J.Li, B.Wang, J.T.Bamberg, R.Stephenson, C.Oshiro, S.F.Harris, M.Ghate, V.Leveque, I.Najera, S.Le Pogam, S.Rajyaguru, G.Ao-Ieong, L.Alexandrova, S.Larrabee, M.Brandl, A.Briggs, S.Sukhtankar, R.Farrell, B.Xu. Non-Nucleoside Inhibitors of Hcv Polymerase NS5B. Part 2: Synthesis and Structure-Activity Relationships of Benzothiazine-Substituted Quinolinediones Bioorg.Med.Chem.Lett. V. 19 3642 2009.
ISSN: ISSN 0960-894X
PubMed: 19457662
DOI: 10.1016/J.BMCL.2009.05.004