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

Enzymatic activity of 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;

Protein crystallography data

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

Nickel Binding Sites:

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 3g86

Go back to Nickel Binding Sites List in 3g86
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 3g86

Go back to Nickel Binding Sites List in 3g86
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

Reference:

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
Page generated: Fri Sep 25 08:22:38 2020
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