Magnesium in PDB 4ju3: Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 8

All present enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 8:
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 8, PDB code: 4ju3 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 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	107.330, 105.730, 134.640, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Magnesium atom in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 8 (pdb code 4ju3). 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 8, PDB code: 4ju3:
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 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:40.5 occ:1.00 O A:THR221 2.4 25.8 1.0 OD1 A:ASP220 2.4 31.9 1.0 O A:HOH723 2.5 28.5 1.0 C A:THR221 3.5 25.8 1.0 CG A:ASP220 3.6 32.5 1.0 N A:THR221 3.7 24.5 1.0 CA A:THR221 4.2 24.6 1.0 OD2 A:ASP220 4.2 31.7 1.0 C A:ASP220 4.3 25.6 1.0 N A:CYS223 4.3 26.3 1.0 OD2 A:ASP318 4.4 32.5 1.0 CA A:ASP220 4.5 26.0 1.0 CB A:ASP220 4.6 28.2 1.0 N A:ARG222 4.6 27.3 1.0 N A:PHE224 4.6 22.3 1.0 CB A:THR221 4.7 24.0 1.0 CA A:ARG222 4.8 28.1 1.0 C A:ARG222 4.9 26.4 1.0 CG A:ASP318 4.9 30.1 1.0 CB A:PHE224 5.0 20.6 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg602 b:56.8 occ:1.00 O B:THR221 2.2 31.4 1.0 OD1 B:ASP220 2.6 42.2 1.0 C B:THR221 3.4 31.9 1.0 CG B:ASP220 3.7 42.0 1.0 N B:THR221 3.8 33.4 1.0 OD2 B:ASP318 3.8 36.2 1.0 N B:CYS223 4.0 29.2 1.0 CA B:THR221 4.1 32.1 1.0 OD2 B:ASP220 4.3 42.1 1.0 C B:ASP220 4.3 34.8 1.0 N B:ARG222 4.4 31.3 1.0 N B:PHE224 4.4 26.0 1.0 CA B:ARG222 4.6 32.1 1.0 C B:ARG222 4.6 29.9 1.0 CB B:THR221 4.6 32.2 1.0 CA B:ASP220 4.7 35.3 1.0 CA B:CYS223 4.8 29.7 1.0 CB B:ASP220 4.8 38.0 1.0 CG B:ASP318 4.8 32.4 1.0 CB B:PHE224 4.9 26.6 1.0

T.A.Stammers, R.Coulombe, M.Duplessis, G.Fazal, A.Gagnon, M.Garneau, S.Goulet, A.Jakalian, S.Laplante, J.Rancourt, B.Thavonekham, D.Wernic, G.Kukolj, P.L.Beaulieu. Anthranilic Acid-Based Thumb Pocket 2 Hcv NS5B Polymerase Inhibitors with Sub-Micromolar Potency in the Cell-Based Replicon Assay. Bioorg.Med.Chem.Lett. V. 23 6879 2013.
ISSN: ISSN 0960-894X
PubMed: 24176401
DOI: 10.1016/J.BMCL.2013.09.102