Bromine in PDB 3cj0: Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments

All present enzymatic activity of Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments:
2.7.7.48;

The structure of Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments, PDB code: 3cj0 was solved by C.Kissinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.961, 105.802, 126.484, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 23

The binding sites of Bromine atom in the Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments (pdb code 3cj0). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments, PDB code: 3cj0:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments within 5.0Å range: probe atom residue distance (Å) B Occ A:Br571 b:34.8 occ:1.00 BR1 A:SX2571 0.0 34.8 1.0 C8 A:SX2571 1.9 33.6 1.0 C9 A:SX2571 2.8 27.4 1.0 C7 A:SX2571 2.9 29.3 1.0 CG A:MET423 3.6 13.0 1.0 NH1 A:ARG422 3.6 19.9 1.0 CB A:ARG422 3.7 12.6 1.0 CG A:TRP528 3.7 16.9 1.0 CD2 A:TRP528 3.7 16.0 1.0 CZ A:ARG422 3.8 25.2 1.0 NE A:ARG422 3.8 20.8 1.0 CD A:ARG422 3.8 12.8 1.0 CB A:TRP528 4.0 18.6 1.0 CE3 A:TRP528 4.0 18.3 1.0 N2 A:SX2571 4.1 34.7 1.0 C6 A:SX2571 4.2 24.1 1.0 CD1 A:TRP528 4.2 18.2 1.0 CE2 A:TRP528 4.2 14.9 1.0 CD1 A:LEU419 4.4 24.4 1.0 CG A:ARG422 4.4 13.2 1.0 NH2 A:ARG422 4.4 21.1 1.0 OH A:TYR477 4.4 18.4 1.0 NE1 A:TRP528 4.5 15.2 1.0 SD A:MET423 4.5 21.3 1.0 O A:LEU419 4.5 17.0 1.0 CE1 A:TYR477 4.6 26.0 1.0 C5 A:SX2571 4.6 29.3 1.0 CZ3 A:TRP528 4.7 18.7 1.0 CA A:LEU419 4.8 21.9 1.0 N A:MET423 4.8 10.9 1.0 CB A:MET423 4.9 7.9 1.0 CZ2 A:TRP528 4.9 16.7 1.0 CZ A:TYR477 4.9 21.2 1.0 CA A:ARG422 5.0 13.8 1.0 C A:ARG422 5.0 14.4 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments within 5.0Å range: probe atom residue distance (Å) B Occ B:Br571 b:36.4 occ:1.00 BR1 B:SX2571 0.0 36.4 1.0 C8 B:SX2571 1.9 29.4 1.0 C9 B:SX2571 2.8 32.5 1.0 C7 B:SX2571 2.8 30.2 1.0 CZ B:ARG422 3.6 19.6 1.0 NE B:ARG422 3.6 15.6 1.0 NH1 B:ARG422 3.6 19.6 1.0 CB B:ARG422 3.7 14.1 1.0 CG B:TRP528 3.7 20.2 1.0 CG B:MET423 3.7 17.4 1.0 CD2 B:TRP528 3.7 17.8 1.0 CD B:ARG422 3.8 18.3 1.0 CB B:TRP528 4.0 19.5 1.0 CE3 B:TRP528 4.1 16.7 1.0 CD1 B:TRP528 4.1 22.4 1.0 N2 B:SX2571 4.1 35.5 1.0 C6 B:SX2571 4.1 38.5 1.0 CE2 B:TRP528 4.2 16.7 1.0 NH2 B:ARG422 4.3 21.1 1.0 CG B:ARG422 4.4 12.9 1.0 NE1 B:TRP528 4.4 19.4 1.0 CD1 B:LEU419 4.4 25.9 1.0 OH B:TYR477 4.5 13.2 1.0 O B:LEU419 4.5 14.3 1.0 SD B:MET423 4.6 22.8 1.0 C5 B:SX2571 4.6 36.7 1.0 CA B:LEU419 4.7 17.4 1.0 N B:MET423 4.7 17.5 1.0 CE1 B:TYR477 4.8 18.6 1.0 CZ3 B:TRP528 4.8 18.7 1.0 CA B:ARG422 4.9 12.5 1.0 C B:ARG422 4.9 11.6 1.0 CZ2 B:TRP528 4.9 17.1 1.0 CB B:MET423 5.0 16.2 1.0

S.S.Antonysamy, B.Aubol, J.Blaney, M.F.Browner, A.M.Giannetti, S.F.Harris, N.Hebert, J.Hendle, S.Hopkins, E.Jefferson, C.Kissinger, V.Leveque, D.Marciano, E.Mcgee, I.Najera, B.Nolan, M.Tomimoto, E.Torres, T.Wright. Fragment-Based Discovery of Hepatitis C Virus NS5B Rna Polymerase Inhibitors. Bioorg.Med.Chem.Lett. V. 18 2990 2008.
ISSN: ISSN 0960-894X
PubMed: 18400495
DOI: 10.1016/J.BMCL.2008.03.056