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

All present enzymatic activity of Crystal Structure of Hcv NS5B Polymerase 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 with Compound 2, PDB code: 4jty 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 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.200, 107.570, 134.520, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

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

Fluorine

(F)

12 atoms

The binding sites of Magnesium atom in the Crystal Structure of Hcv NS5B Polymerase with Compound 2 (pdb code 4jty). 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 with Compound 2, PDB code: 4jty:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Hcv NS5B Polymerase 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 with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg3003 b:59.1 occ:1.00 O A:GLN194 2.7 40.4 1.0 O A:PHE551 2.7 49.6 1.0 C A:GLN194 3.9 39.1 1.0 C A:PHE551 3.9 48.6 1.0 CB A:PHE551 4.2 49.7 1.0 OE1 A:GLN199 4.2 45.5 1.0 CA A:GLN194 4.5 39.5 1.0 CA A:PHE551 4.6 49.5 1.0 O A:SER548 4.8 74.9 1.0 CB A:GLN194 4.8 39.5 1.0 N A:VAL552 4.9 45.5 1.0 N A:TYR195 4.9 37.2 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Hcv NS5B Polymerase 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 with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg603 b:69.4 occ:1.00 O B:GLN194 2.7 53.3 1.0 O B:PHE551 2.8 59.5 1.0 O B:HOH1138 3.2 59.4 1.0 C B:GLN194 3.8 53.3 1.0 C B:PHE551 3.9 59.5 1.0 CB B:PHE551 4.2 61.1 1.0 CA B:GLN194 4.4 52.1 1.0 O B:SER548 4.5 86.2 1.0 OE1 B:GLN199 4.5 63.3 1.0 CA B:PHE551 4.7 60.6 1.0 CB B:GLN194 4.8 50.2 1.0 N B:VAL552 4.9 57.7 1.0 N B:TYR195 4.9 53.6 1.0 NE2 B:GLN199 4.9 62.3 1.0

O.Hucke, R.Coulombe, P.Bonneau, M.Bertrand-Laperle, C.Brochu, J.Gillard, M.A.Joly, S.Landry, O.Lepage, M.Llinas-Brunet, M.Pesant, M.Poirier, M.Poirier, G.Mckercher, M.Marquis, G.Kukolj, P.L.Beaulieu, T.A.Stammers. Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric Hcv NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem. V. 57 1932 2014.
ISSN: ISSN 0022-2623
PubMed: 23773186
DOI: 10.1021/JM4004522