Manganese in PDB 2wcx: Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors

All present enzymatic activity of Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors:
2.7.7.48;

The structure of Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors, PDB code: 2wcx was solved by S.Di Marco, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	95.35 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.407, 94.708, 95.540, 90.00, 90.00, 90.00
R / Rfree (%)	16.717 / 20.92

The binding sites of Manganese atom in the Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors (pdb code 2wcx). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors, PDB code: 2wcx:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1532 b:17.4 occ:1.00 OD2 A:ASP318 2.1 18.4 1.0 OD2 A:ASP220 2.1 16.9 1.0 O A:THR221 2.1 13.3 1.0 O A:HOH2505 2.4 11.6 1.0 O A:HOH2504 2.4 22.2 1.0 CG A:ASP220 3.0 18.8 1.0 CG A:ASP318 3.1 15.9 1.0 C A:THR221 3.3 15.3 1.0 OD1 A:ASP220 3.3 17.3 1.0 OD1 A:ASP318 3.3 14.8 1.0 N A:THR221 3.6 15.7 1.0 MN A:MN1533 3.6 18.6 1.0 O A:HOH2506 3.6 31.8 1.0 O A:HOH2048 3.9 17.8 1.0 CA A:THR221 3.9 15.6 1.0 O A:HOH2284 3.9 32.8 1.0 O A:HOH2283 4.0 27.5 1.0 C A:ASP220 4.2 17.3 1.0 CB A:ASP220 4.3 18.5 1.0 N A:ARG222 4.3 16.4 1.0 CB A:PHE224 4.4 17.2 1.0 N A:PHE224 4.4 17.6 1.0 CB A:THR221 4.5 16.7 1.0 CB A:ASP318 4.5 17.6 1.0 O A:HOH2022 4.6 31.6 1.0 N A:CYS223 4.6 16.4 1.0 O A:HOH2287 4.6 27.8 1.0 CA A:ASP220 4.6 17.8 1.0 CA A:ARG222 4.6 17.2 1.0 O A:HOH2507 4.7 23.2 1.0 C A:ARG222 4.9 16.7 1.0 O A:ASP220 4.9 17.4 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Hepatitis C Virus NS5B Polymerase in Complex with Thienopyrrole-Based Finger-Loop Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1533 b:18.6 occ:1.00 OD1 A:ASP318 2.0 14.8 1.0 OD1 A:ASP220 2.2 17.3 1.0 OD1 A:ASP319 2.2 17.3 1.0 O A:HOH2507 2.2 23.2 1.0 CG A:ASP318 3.1 15.9 1.0 CG A:ASP319 3.1 20.9 1.0 O A:HOH2506 3.2 31.8 1.0 CG A:ASP220 3.2 18.8 1.0 OD2 A:ASP319 3.5 24.6 1.0 OD2 A:ASP318 3.5 18.4 1.0 MN A:MN1532 3.6 17.4 1.0 OD2 A:ASP220 3.6 16.9 1.0 O A:HOH2284 4.0 32.8 1.0 N A:ASP319 4.1 14.9 1.0 O A:HOH2357 4.1 34.3 1.0 C A:ASP318 4.2 16.1 1.0 CB A:ASP319 4.3 16.0 1.0 O A:HOH2356 4.4 26.2 1.0 CB A:ASP318 4.4 17.6 1.0 CA A:ASP319 4.5 15.2 1.0 O A:ASP318 4.5 17.4 1.0 CB A:ASP220 4.5 18.5 1.0 O A:HOH2358 4.5 36.3 1.0 CA A:ASP318 4.7 15.8 1.0 O A:HOH2504 4.8 22.2 1.0 O A:HOH2353 4.9 43.3 1.0 N A:ASP318 4.9 15.6 1.0 O A:HOH2285 4.9 34.6 1.0

J.I.Martin Hernando, J.M.Ontoria, S.Malancona, B.Attenni, F.Fiore, F.Bonelli, U.Koch, S.Di Marco, S.Colarusso, S.Ponzi, N.Gennari, S.E.Vignetti, M.Del Rosario Rico Ferreira, J.Habermann, M.Rowley, F.Narjes. Optimization of Thienopyrrole-Based Finger-Loop Inhibitors of the Hepatitis C Virus NS5B Polymerase. Chemmedchem V. 4 1695 2009.
ISSN: ISSN 1860-7179
PubMed: 19672916
DOI: 10.1002/CMDC.200900184