Manganese in PDB 2brk: Crystal Structure of Hepatitis C Virus Polymerase in Complex with An Allosteric Inhibitor (Compound 1)

All present enzymatic activity of Crystal Structure of Hepatitis C Virus Polymerase in Complex with An Allosteric Inhibitor (Compound 1):
2.7.7.48;

The structure of Crystal Structure of Hepatitis C Virus Polymerase in Complex with An Allosteric Inhibitor (Compound 1), PDB code: 2brk 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)	95.35 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.002, 94.488, 95.730, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 24.5

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


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 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1532 b:25.5 occ:1.00 O A:THR221 2.1 21.1 1.0 OD2 A:ASP220 2.2 20.2 1.0 OD2 A:ASP318 2.3 18.3 1.0 O A:HOH2442 2.7 25.3 1.0 O A:HOH2443 2.7 17.1 1.0 O A:HOH2444 3.1 21.1 1.0 CG A:ASP220 3.2 18.3 1.0 C A:THR221 3.3 21.2 1.0 CG A:ASP318 3.3 17.0 1.0 OD1 A:ASP318 3.4 15.2 1.0 OD1 A:ASP220 3.5 12.1 1.0 MN A:MN1533 3.6 23.1 1.0 N A:THR221 3.7 19.9 1.0 CA A:THR221 4.0 20.3 1.0 O A:HOH2241 4.1 32.4 1.0 O A:HOH2240 4.3 30.9 1.0 C A:ASP220 4.3 19.4 1.0 N A:PHE224 4.3 21.2 1.0 N A:ARG222 4.4 22.3 1.0 N A:CYS223 4.4 22.2 1.0 CB A:PHE224 4.4 20.2 1.0 CB A:ASP220 4.5 18.7 1.0 CB A:THR221 4.5 20.6 1.0 CB A:ASP318 4.7 19.1 1.0 CA A:ARG222 4.7 23.6 1.0 CA A:ASP220 4.8 19.4 1.0 C A:ARG222 4.9 22.8 1.0 O A:HOH2048 5.0 22.5 1.0 CA A:PHE224 5.0 20.3 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 1)


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 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1533 b:23.1 occ:1.00 OD1 A:ASP318 2.1 15.2 1.0 OD1 A:ASP319 2.2 17.7 1.0 OD1 A:ASP220 2.3 12.1 1.0 O A:HOH2444 3.0 21.1 1.0 CG A:ASP319 3.1 19.5 1.0 CG A:ASP318 3.2 17.0 1.0 CG A:ASP220 3.3 18.3 1.0 OD2 A:ASP319 3.4 20.2 1.0 OD2 A:ASP318 3.6 18.3 1.0 MN A:MN1532 3.6 25.5 1.0 OD2 A:ASP220 3.7 20.2 1.0 N A:ASP319 4.0 19.3 1.0 C A:ASP318 4.2 19.3 1.0 O A:HOH2240 4.2 30.9 1.0 CB A:ASP319 4.3 19.3 1.0 O A:HOH2307 4.4 29.9 1.0 O A:HOH2305 4.4 29.3 1.0 CA A:ASP319 4.4 19.1 1.0 O A:ASP318 4.5 19.6 1.0 CB A:ASP318 4.5 19.1 1.0 CB A:ASP220 4.6 18.7 1.0 CA A:ASP318 4.7 18.5 1.0 N A:ASP318 4.8 19.0 1.0 O A:HOH2147 5.0 39.4 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