Manganese in PDB 2xwy: Structure of Mk-3281, A Potent Non-Nucleoside Finger-Loop Inhibitor, in Complex with the Hepatitis C Virus NS5B Polymerase

All present enzymatic activity of Structure of Mk-3281, A Potent Non-Nucleoside Finger-Loop Inhibitor, in Complex with the Hepatitis C Virus NS5B Polymerase:
2.7.7.48;

The structure of Structure of Mk-3281, A Potent Non-Nucleoside Finger-Loop Inhibitor, in Complex with the Hepatitis C Virus NS5B Polymerase, PDB code: 2xwy was solved by S.Di Marco, P.Baiocco, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	95.35 / 2.53
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	66.983, 94.272, 95.145, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 31

The binding sites of Manganese atom in the Structure of Mk-3281, A Potent Non-Nucleoside Finger-Loop Inhibitor, in Complex with the Hepatitis C Virus NS5B Polymerase (pdb code 2xwy). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Structure of Mk-3281, A Potent Non-Nucleoside Finger-Loop Inhibitor, in Complex with the Hepatitis C Virus NS5B Polymerase, PDB code: 2xwy:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Structure of Mk-3281, A Potent Non-Nucleoside Finger-Loop Inhibitor, in Complex with the Hepatitis C Virus NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Structure of Mk-3281, A Potent Non-Nucleoside Finger-Loop Inhibitor, in Complex with the Hepatitis C Virus NS5B Polymerase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1533 b:49.7 occ:1.00 OD1 A:ASP220 2.1 47.7 1.0 OD2 A:ASP318 2.2 47.1 1.0 O A:THR221 2.3 48.0 1.0 O A:HOH2129 2.8 43.5 1.0 CG A:ASP220 3.1 45.6 1.0 CG A:ASP318 3.2 42.8 1.0 OD2 A:ASP220 3.4 45.0 1.0 C A:THR221 3.5 48.1 1.0 MN A:MN1534 3.5 46.0 1.0 OD1 A:ASP318 3.5 39.6 1.0 N A:THR221 3.8 44.8 1.0 CA A:THR221 4.1 46.5 1.0 N A:PHE224 4.3 48.4 1.0 CB A:PHE224 4.4 45.9 1.0 N A:CYS223 4.4 51.6 1.0 CB A:ASP318 4.5 42.2 1.0 CB A:ASP220 4.5 42.6 1.0 N A:ARG222 4.5 49.8 1.0 C A:ASP220 4.6 44.0 1.0 CB A:THR221 4.6 46.5 1.0 O A:HOH2130 4.8 28.5 1.0 CA A:CYS223 4.8 51.4 1.0 CA A:ASP220 4.9 42.5 1.0 CA A:ARG222 5.0 51.6 1.0 C A:ARG222 5.0 51.4 1.0 CA A:PHE224 5.0 46.8 1.0

Manganese binding site 2 out of 2 in the Structure of Mk-3281, A Potent Non-Nucleoside Finger-Loop Inhibitor, in Complex with the Hepatitis C Virus NS5B Polymerase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Structure of Mk-3281, A Potent Non-Nucleoside Finger-Loop Inhibitor, in Complex with the Hepatitis C Virus NS5B Polymerase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1534 b:46.0 occ:1.00 OD1 A:ASP318 2.0 39.6 1.0 O A:HOH2130 2.0 28.5 1.0 OD2 A:ASP220 2.4 45.0 1.0 OD1 A:ASP319 2.5 42.5 1.0 CG A:ASP318 3.0 42.8 1.0 CG A:ASP319 3.1 42.1 1.0 OD2 A:ASP319 3.2 45.1 1.0 OD2 A:ASP318 3.4 47.1 1.0 CG A:ASP220 3.4 45.6 1.0 MN A:MN1533 3.5 49.7 1.0 OD1 A:ASP220 3.7 47.7 1.0 N A:ASP319 4.0 40.5 1.0 CB A:ASP319 4.3 40.4 1.0 CB A:ASP318 4.3 42.2 1.0 C A:ASP318 4.4 41.4 1.0 CA A:ASP319 4.4 40.0 1.0 CB A:ASP220 4.7 42.6 1.0 CA A:ASP318 4.8 41.6 1.0 N A:ASP318 4.8 41.5 1.0 O A:ASP318 5.0 41.8 1.0

F.Narjes, B.Crescenzi, M.Ferrara, J.Habermann, S.Colarusso, M.Del Rosario Rico Ferreira, I.Stansfield, A.C.Mackay, I.Conte, C.Ercolani, S.Zaramella, M.C.Palumbi, P.Meuleman, G.Leroux-Roels, C.Giuliano, F.Fiore, S.Di Marco, P.Baiocco, U.Koch, G.Migliaccio, S.Altamura, R.Laufer, R.De Francesco, M.Rowley. Discovery of (7R)-14-Cyclohexyl-7-{[2-(Dimethylamino)Ethyl] (Methyl)Amino}-7,8-Dihydro-6H-Indolo[1,2-E][1,5] Benzoxazocine -11-Carboxylic Acid (Mk-3281), A Potent and Orally Bioavailable Finger-Loop Inhibitor of the Hepatitis C Virus NS5B Polymerase J.Med.Chem. V. 54 289 2011.
ISSN: ISSN 0022-2623
PubMed: 21141896
DOI: 10.1021/JM1013105