Magnesium in PDB 4jvq: Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 9

All present enzymatic activity of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 9:
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 9, PDB code: 4jvq 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 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.120, 108.020, 135.420, 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 9 (pdb code 4jvq). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 9, PDB code: 4jvq:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg3003 b:52.1 occ:1.00 O A:GLN194 2.7 33.4 1.0 O A:HOH3346 2.8 38.7 1.0 O A:HOH3458 2.8 75.2 1.0 O A:PHE551 3.1 41.6 1.0 OE1 A:GLN199 3.2 36.0 1.0 O A:HOH3401 3.3 49.5 1.0 CB A:PHE551 3.7 41.4 1.0 C A:GLN194 3.8 32.8 1.0 C A:PHE551 4.1 41.2 1.0 CD A:GLN199 4.1 37.1 1.0 NE2 A:GLN199 4.2 38.2 1.0 CA A:PHE551 4.4 42.2 1.0 O A:SER548 4.6 60.8 1.0 CA A:TYR195 4.6 29.9 1.0 CG A:PHE551 4.7 41.7 1.0 N A:TYR195 4.7 31.6 1.0 CD2 A:PHE551 4.7 42.9 1.0 CA A:GLN194 4.8 32.0 1.0 N A:SER196 4.8 31.3 1.0 C A:TYR195 4.9 31.3 1.0 O A:HOH3452 5.0 45.8 1.0 N A:PHE551 5.0 43.8 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 9


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 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg3004 b:54.2 occ:1.00 OD1 A:ASP220 2.5 40.3 1.0 O A:HOH3138 2.5 30.1 1.0 O A:THR221 2.6 31.9 1.0 O A:HOH3211 2.7 35.8 1.0 O A:HOH3305 2.9 41.8 1.0 CG A:ASP220 3.7 38.6 1.0 C A:THR221 3.7 31.2 1.0 OD2 A:ASP318 3.8 43.8 1.0 O A:HOH3320 3.9 45.3 1.0 O A:HOH3326 3.9 42.8 1.0 N A:THR221 4.0 30.9 1.0 O A:HOH3484 4.1 53.3 1.0 OD2 A:ASP220 4.3 40.4 1.0 N A:CYS223 4.4 35.8 1.0 CA A:THR221 4.5 30.0 1.0 C A:ASP220 4.6 31.0 1.0 O A:HOH3455 4.6 57.3 1.0 N A:ARG222 4.7 33.3 1.0 CA A:ASP220 4.7 29.7 1.0 CB A:ASP220 4.8 33.7 1.0 CA A:ARG222 4.8 35.0 1.0 N A:PHE224 4.9 30.3 1.0 C A:ARG222 4.9 35.4 1.0 CG A:ASP318 5.0 40.2 1.0 CB A:THR221 5.0 29.1 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 9


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg603 b:59.9 occ:1.00 O B:HOH827 2.5 42.4 1.0 O B:HOH859 2.8 58.8 1.0 O B:GLN194 2.8 43.6 1.0 O B:PHE551 3.0 47.6 1.0 C B:GLN194 3.8 44.2 1.0 CB B:GLN194 4.0 44.2 1.0 CA B:GLN194 4.0 43.2 1.0 O B:HOH885 4.1 53.2 1.0 C B:PHE551 4.1 47.9 1.0 CA B:VAL552 4.7 44.7 1.0 O B:SER548 4.8 72.0 1.0 N B:VAL552 4.8 46.8 1.0 CG B:GLN194 4.9 45.1 1.0 CB B:PHE551 4.9 49.8 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 9


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Hcv NS5B Polymerase in Complex with Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg604 b:74.7 occ:1.00 OD2 B:ASP220 2.5 53.9 1.0 O B:HOH819 2.7 42.7 1.0 O B:THR221 2.7 40.9 1.0 O B:HOH799 2.9 44.0 1.0 O B:HOH740 3.2 36.6 1.0 CG B:ASP220 3.7 53.2 1.0 OD2 B:ASP318 3.9 47.1 1.0 C B:THR221 3.9 41.4 1.0 O B:HOH947 3.9 59.5 1.0 O B:HOH949 4.0 59.6 1.0 OD1 B:ASP220 4.1 56.1 1.0 O B:HOH959 4.2 48.7 1.0 N B:CYS223 4.3 43.2 1.0 N B:THR221 4.3 42.9 1.0 O B:HOH840 4.6 65.9 1.0 CA B:THR221 4.7 40.7 1.0 N B:PHE224 4.8 36.0 1.0 C B:ASP220 4.8 44.7 1.0 N B:ARG222 4.9 41.8 1.0 CA B:CYS223 4.9 43.9 1.0 CB B:ASP220 4.9 49.0 1.0 CA B:ARG222 4.9 43.7 1.0

S.R.Laplante, P.Forgione, C.Boucher, R.Coulombe, J.Gillard, O.Hucke, A.Jakalian, M.A.Joly, G.Kukolj, C.Lemke, R.Mccollum, S.Titolo, P.L.Beaulieu, T.Stammers. Enantiomeric Atropisomers Inhibit Hcv Polymerase and/or Hiv Matrix: Characterizing Hindered Bond Rotations and Target Selectivity. J.Med.Chem. V. 57 1944 2014.
ISSN: ISSN 0022-2623
PubMed: 24024973
DOI: 10.1021/JM401202A