Bromine in PDB 2awz: Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5H)

All present enzymatic activity of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5H):
2.7.7.48;

The structure of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5H), PDB code: 2awz was solved by J.P.Powers, D.E.Piper, Y.Li, V.Mayorga, J.Anzola, J.M.Chen, J.C.Jaen, G.Lee, J.Liu, M.G.Peterson, G.R.Tonn, Q.Ye, N.P.Walker, Z.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.088, 87.022, 162.780, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 24.3

The binding sites of Bromine atom in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5H) (pdb code 2awz). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5H), PDB code: 2awz:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5H)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5H) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br801 b:50.3 occ:1.00 BR1 A:5H801 0.0 50.3 1.0 C8 A:5H801 1.9 47.8 1.0 C6 A:5H801 2.9 47.8 1.0 C5 A:5H801 2.9 47.5 1.0 OH A:TYR448 3.6 23.0 1.0 CA A:PRO197 3.7 20.6 1.0 CE A:MET414 3.8 23.6 1.0 CD2 A:LEU384 3.8 19.5 1.0 CG A:PRO197 3.9 21.2 1.0 CD A:ARG200 3.9 19.9 1.0 O A:HOH965 4.0 17.4 1.0 CB A:PRO197 4.1 20.9 1.0 N A:PRO197 4.1 21.0 1.0 C3 A:5H801 4.2 47.2 1.0 C4 A:5H801 4.2 46.7 1.0 CD A:PRO197 4.4 20.8 1.0 CE2 A:TYR448 4.5 22.7 1.0 CZ A:TYR448 4.5 22.7 1.0 C A:SER196 4.6 21.2 1.0 CB A:ARG200 4.7 19.4 1.0 C2 A:5H801 4.7 46.4 1.0 O A:SER196 4.8 21.3 1.0 NE A:ARG200 4.9 19.8 1.0 CG A:ARG200 4.9 20.1 1.0

Bromine binding site 2 out of 2 in the Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5H)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Hepatitis C Virus NS5B Rna Polymerase in Complex with A Covalent Inhibitor (5H) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br802 b:50.8 occ:1.00 BR1 B:5H802 0.0 50.8 1.0 C8 B:5H802 1.9 48.6 1.0 C6 B:5H802 2.9 48.2 1.0 C5 B:5H802 2.9 47.9 1.0 OH B:TYR448 3.5 27.7 1.0 CA B:PRO197 3.7 23.9 1.0 CG B:PRO197 3.8 24.1 1.0 CD2 B:LEU384 3.8 23.9 1.0 CD B:ARG200 3.8 18.1 1.0 CE B:MET414 4.0 26.6 1.0 CB B:PRO197 4.0 24.6 1.0 N B:PRO197 4.1 24.0 1.0 O B:HOH919 4.1 23.9 1.0 C3 B:5H802 4.2 48.3 1.0 C4 B:5H802 4.2 47.6 1.0 CD B:PRO197 4.4 23.6 1.0 CZ B:TYR448 4.5 28.8 1.0 CE2 B:TYR448 4.5 28.1 1.0 C B:SER196 4.6 23.6 1.0 CB B:ARG200 4.7 19.4 1.0 C2 B:5H802 4.7 47.6 1.0 NE B:ARG200 4.8 19.8 1.0 O B:SER196 4.8 23.8 1.0 CG B:ARG200 4.9 18.9 1.0 O B:TYR195 4.9 23.1 1.0 C B:PRO197 5.0 24.0 1.0

J.P.Powers, D.E.Piper, Y.Li, V.Mayorga, J.Anzola, J.M.Chen, J.C.Jaen, G.Lee, J.Liu, M.G.Peterson, G.R.Tonn, Q.Ye, N.P.Walker, Z.Wang. Sar and Mode of Action of Novel Non-Nucleoside Inhibitors of Hepatitis C NS5B Rna Polymerase. J.Med.Chem. V. 49 1034 2006.
ISSN: ISSN 0022-2623
PubMed: 16451069
DOI: 10.1021/JM050859X