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

Enzymatic activity of 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;

Protein crystallography data

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

Resolution Low / High (Å) N/A / 1.87
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.055, 106.454, 127.051, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 23.5

Other elements in 3ciz:

The structure of Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Bromine Binding Sites:

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 3ciz). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Small Molecule Fragments, PDB code: 3ciz:

Bromine binding site 1 out of 1 in 3ciz

Go back to Bromine Binding Sites List in 3ciz
Bromine binding site 1 out of 1 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
B:Br572

b:38.6
occ:0.50
BR1 B:SX1572 0.0 38.6 0.5
C4 B:SX1572 1.9 36.6 0.5
C3 B:SX1572 2.8 37.8 0.5
C5 B:SX1572 2.9 37.1 0.5
NH1 B:ARG422 3.5 16.0 1.0
CG B:MET423 3.7 18.2 1.0
CZ B:ARG422 3.9 18.5 1.0
CD1 B:LEU419 3.9 23.8 1.0
CB B:ARG422 4.0 10.8 1.0
CG B:TRP528 4.0 16.5 1.0
CD B:ARG422 4.0 12.7 1.0
NE B:ARG422 4.1 17.2 1.0
CB B:TRP528 4.1 17.5 1.0
CD2 B:TRP528 4.2 15.2 1.0
C2 B:SX1572 4.2 38.7 0.5
C6 B:SX1572 4.2 38.1 0.5
OH B:TYR477 4.2 17.0 1.0
SD B:MET423 4.2 21.8 1.0
CE1 B:TYR477 4.2 15.0 1.0
CE3 B:TRP528 4.4 17.4 1.0
CA B:LEU419 4.4 16.0 1.0
O B:LEU419 4.4 14.3 1.0
CD1 B:TRP528 4.6 12.4 1.0
NH2 B:ARG422 4.6 16.2 1.0
CG B:ARG422 4.7 10.9 1.0
CZ B:TYR477 4.7 17.8 1.0
C1 B:SX1572 4.7 39.2 0.5
CE2 B:TRP528 4.8 14.8 1.0
O B:LEU474 4.8 20.9 1.0
N B:MET423 4.9 14.5 1.0
C B:LEU419 4.9 14.2 1.0
CB B:MET423 4.9 16.0 1.0
CG B:LEU419 5.0 21.4 1.0

Reference:

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
Page generated: Sat Dec 12 02:10:54 2020

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