Manganese in PDB 2brl: Crystal Structure of Hepatitis C Virus Polymerase in Complex with An Allosteric Inhibitor (Compound 2)

All present enzymatic activity of Crystal Structure of Hepatitis C Virus Polymerase in Complex with An Allosteric Inhibitor (Compound 2):
2.7.7.48;

The structure of Crystal Structure of Hepatitis C Virus Polymerase in Complex with An Allosteric Inhibitor (Compound 2), PDB code: 2brl was solved by S.Di Marco, C.Volpari, A.Carfi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.303, 94.854, 96.230, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 25.5

The binding sites of Manganese atom in the Crystal Structure of Hepatitis C Virus Polymerase in Complex with An Allosteric Inhibitor (Compound 2) (pdb code 2brl). 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 Polymerase in Complex with An Allosteric Inhibitor (Compound 2), PDB code: 2brl:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Hepatitis C Virus Polymerase in Complex with An Allosteric Inhibitor (Compound 2)


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 Polymerase in Complex with An Allosteric Inhibitor (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1532 b:32.5 occ:1.00 O A:THR221 2.1 29.2 1.0 OD2 A:ASP318 2.3 27.8 1.0 OD2 A:ASP220 2.3 31.7 1.0 O A:HOH2353 2.6 23.2 1.0 O A:HOH2354 3.0 24.6 1.0 O A:HOH2352 3.0 28.8 1.0 CG A:ASP318 3.3 25.6 1.0 C A:THR221 3.3 29.5 1.0 CG A:ASP220 3.4 27.5 1.0 OD1 A:ASP318 3.5 19.6 1.0 MN A:MN1533 3.7 31.9 1.0 OD1 A:ASP220 3.8 20.6 1.0 N A:THR221 3.8 28.0 1.0 CA A:THR221 4.1 28.4 1.0 N A:PHE224 4.3 28.9 1.0 O A:HOH2186 4.3 42.3 1.0 O A:HOH2185 4.3 35.0 1.0 C A:ASP220 4.4 27.1 1.0 N A:ARG222 4.4 31.0 1.0 CB A:PHE224 4.4 27.1 1.0 N A:CYS223 4.5 30.9 1.0 CB A:ASP220 4.6 26.8 1.0 CB A:THR221 4.6 28.9 1.0 CB A:ASP318 4.7 26.3 1.0 CA A:ARG222 4.8 32.3 1.0 CA A:ASP220 4.9 27.1 1.0 C A:ARG222 4.9 31.2 1.0 O A:HOH2087 5.0 42.0 1.0 CA A:PHE224 5.0 27.4 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Hepatitis C Virus Polymerase in Complex with An Allosteric Inhibitor (Compound 2)


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 Polymerase in Complex with An Allosteric Inhibitor (Compound 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1533 b:31.9 occ:1.00 OD1 A:ASP318 2.1 19.6 1.0 OD1 A:ASP220 2.4 20.6 1.0 OD1 A:ASP319 2.4 28.2 1.0 O A:HOH2353 3.0 23.2 1.0 CG A:ASP319 3.2 27.6 1.0 CG A:ASP318 3.2 25.6 1.0 CG A:ASP220 3.4 27.5 1.0 OD2 A:ASP319 3.4 28.7 1.0 OD2 A:ASP220 3.6 31.7 1.0 OD2 A:ASP318 3.6 27.8 1.0 MN A:MN1532 3.7 32.5 1.0 N A:ASP319 4.0 26.1 1.0 O A:HOH2245 4.1 56.7 1.0 C A:ASP318 4.2 26.6 1.0 O A:HOH2185 4.4 35.0 1.0 CB A:ASP319 4.4 27.2 1.0 O A:HOH2242 4.5 42.6 1.0 CA A:ASP319 4.5 26.6 1.0 O A:HOH2244 4.5 46.3 1.0 CB A:ASP318 4.5 26.3 1.0 O A:ASP318 4.6 27.1 1.0 CB A:ASP220 4.7 26.8 1.0 CA A:ASP318 4.7 25.8 1.0 N A:ASP318 4.8 25.9 1.0

S.Di Marco, C.Volpari, L.Tomei, S.Altamura, S.Harper, F.Narjes, U.Koch, M.Rowley, R.De Francesco, G.Migliaccio, A.Carfi. Interdomain Communication in Hepatitis C Virus Polymerase Abolished By Small-Molecule Inhibitors Bound to A Novel Allosteric Site J.Biol.Chem. V. 280 29765 2005.
ISSN: ISSN 0021-9258
PubMed: 15955819
DOI: 10.1074/JBC.M505423200