Magnesium in PDB 4jjs: Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2

All present enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2:
2.7.7.48; 3.4.21.98; 3.6.1.15; 3.6.4.13;

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2, PDB code: 4jjs was solved by R.Coulombe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	107.270, 105.740, 134.950, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Magnesium atom in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2 (pdb code 4jjs). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2, PDB code: 4jjs:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:67.7 occ:1.00 OD1 A:ASP220 2.4 45.3 1.0 O A:THR221 2.5 36.8 1.0 O A:HOH856 2.9 37.3 1.0 CG A:ASP220 3.3 43.7 1.0 C A:THR221 3.5 36.4 1.0 OD2 A:ASP220 3.7 45.8 1.0 N A:THR221 3.8 36.0 1.0 N A:CYS223 4.2 37.9 1.0 CA A:THR221 4.3 35.4 1.0 C A:ASP220 4.3 35.8 1.0 OD2 A:ASP318 4.3 44.5 1.0 N A:ARG222 4.5 37.6 1.0 CB A:ASP220 4.5 40.0 1.0 CA A:ASP220 4.5 35.7 1.0 CA A:ARG222 4.6 39.3 1.0 N A:PHE224 4.7 34.4 1.0 C A:ARG222 4.7 38.0 1.0 CB A:THR221 4.9 34.9 1.0 CA A:CYS223 4.9 40.0 1.0 O A:ASP220 5.0 34.9 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg601 b:67.2 occ:1.00 O B:THR221 2.4 45.9 1.0 OD1 B:ASP220 2.5 51.9 1.0 O B:HOH771 2.7 44.6 1.0 CG B:ASP220 3.2 52.1 1.0 C B:THR221 3.2 45.8 1.0 OD2 B:ASP220 3.6 53.1 1.0 N B:THR221 3.6 45.6 1.0 C B:ASP220 3.9 47.0 1.0 N B:CYS223 4.0 40.4 1.0 CA B:THR221 4.0 45.4 1.0 N B:ARG222 4.0 45.6 1.0 CA B:ARG222 4.2 45.1 1.0 CA B:ASP220 4.3 47.2 1.0 CB B:ASP220 4.3 49.1 1.0 C B:ARG222 4.4 42.2 1.0 O B:ASP220 4.5 47.5 1.0 OD2 B:ASP318 4.5 42.4 1.0 N B:PHE224 4.6 37.6 1.0 CB B:THR221 4.8 43.9 1.0 CA B:CYS223 4.8 40.6 1.0

P.L.Beaulieu, R.Coulombe, J.Duan, G.Fazal, C.Godbout, O.Hucke, A.Jakalian, M.A.Joly, O.Lepage, M.Llinas-Brunet, J.Naud, M.Poirier, N.Rioux, B.Thavonekham, G.Kukolj, T.A.Stammers. Structure-Based Design of Novel Hcv NS5B Thumb Pocket 2 Allosteric Inhibitors with Submicromolar GT1 Replicon Potency: Discovery of A Quinazolinone Chemotype. Bioorg.Med.Chem.Lett. V. 23 4132 2013.
ISSN: ISSN 0960-894X
PubMed: 23768906
DOI: 10.1016/J.BMCL.2013.05.037