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Bromine in PDB 3cj3: Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Optimized Small Molecule Fragments

Enzymatic activity of Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Optimized Small Molecule Fragments

All present enzymatic activity of Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Optimized 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 Optimized Small Molecule Fragments, PDB code: 3cj3 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 / 1.87
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.972, 105.737, 126.710, 90.00, 90.00, 90.00
R / Rfree (%) 21.8 / 26.8

Other elements in 3cj3:

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

Nickel (Ni) 2 atoms
Chlorine (Cl) 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 Optimized Small Molecule Fragments (pdb code 3cj3). 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 Optimized Small Molecule Fragments, PDB code: 3cj3:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 3cj3

Go back to Bromine Binding Sites List in 3cj3
Bromine binding site 1 out of 2 in the Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Optimized 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 Optimized Small Molecule Fragments within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br572

b:38.7
occ:1.00
 BR1 A:SX4572 0.0 38.7 1.0
C4 A:SX4572 1.9 33.7 1.0
C3 A:SX4572 2.9 29.7 1.0
C5 A:SX4572 2.9 32.0 1.0
CG A:MET423 3.6 13.1 1.0
NH1 A:ARG422 3.7 26.3 1.0
CD2 A:TRP528 3.9 16.8 1.0
CG A:TRP528 3.9 22.9 1.0
CZ A:ARG422 4.0 26.2 1.0
CE3 A:TRP528 4.1 17.6 1.0
CB A:TRP528 4.1 17.9 1.0
SD A:MET423 4.1 18.5 1.0
C2 A:SX4572 4.2 26.2 1.0
CE1 A:TYR477 4.2 20.8 1.0
CD A:ARG422 4.2 17.7 1.0
C6 A:SX4572 4.2 33.5 1.0
NE A:ARG422 4.2 15.6 1.0
CB A:ARG422 4.2 10.7 1.0
OH A:TYR477 4.5 17.4 1.0
O A:LEU419 4.6 18.5 1.0
CD1 A:TRP528 4.6 15.2 1.0
CE2 A:TRP528 4.6 14.1 1.0
CD1 A:LEU419 4.6 30.8 1.0
CA A:LEU419 4.7 18.0 1.0
NH2 A:ARG422 4.7 24.8 1.0
C1 A:SX4572 4.7 35.3 1.0
CZ A:TYR477 4.7 17.0 1.0
CZ3 A:TRP528 4.8 18.2 1.0
CG A:ARG422 4.9 9.7 1.0
O A:LEU474 4.9 22.4 1.0
NE1 A:TRP528 4.9 15.2 1.0
CL1 A:SX4572 4.9 46.9 1.0

Bromine binding site 2 out of 2 in 3cj3

Go back to Bromine Binding Sites List in 3cj3
Bromine binding site 2 out of 2 in the Crystal Structure of Hepatitis C Virus Rna-Dependent Rna Polymerase NS5B in Complex with Optimized 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 Optimized Small Molecule Fragments within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br572

b:40.2
occ:1.00
 BR1 B:SX4572 0.0 40.2 1.0
C4 B:SX4572 1.9 38.1 1.0
C3 B:SX4572 2.9 34.1 1.0
C5 B:SX4572 2.9 45.1 1.0
NH1 B:ARG422 3.6 14.2 1.0
CG B:MET423 3.6 11.2 1.0
CB B:TRP528 3.9 20.2 1.0
CG B:TRP528 3.9 19.8 1.0
CZ B:ARG422 4.0 17.3 1.0
CD2 B:TRP528 4.0 24.8 1.0
CD B:ARG422 4.1 15.7 1.0
CB B:ARG422 4.1 9.1 1.0
NE B:ARG422 4.1 17.9 1.0
CE1 B:TYR477 4.1 25.8 1.0
CE3 B:TRP528 4.2 19.0 1.0
C2 B:SX4572 4.2 40.1 1.0
C6 B:SX4572 4.2 42.6 1.0
SD B:MET423 4.3 23.5 1.0
OH B:TYR477 4.4 19.9 1.0
CA B:LEU419 4.5 23.2 1.0
O B:LEU419 4.5 16.1 1.0
CD1 B:TRP528 4.6 20.2 1.0
CZ B:TYR477 4.7 20.9 1.0
NH2 B:ARG422 4.7 17.1 1.0
C1 B:SX4572 4.8 42.3 1.0
CE2 B:TRP528 4.8 16.4 1.0
CG B:ARG422 4.8 19.4 1.0
CL1 B:SX4572 4.8 53.7 1.0
O B:LEU474 4.9 19.8 1.0
N B:MET423 5.0 13.1 1.0
CB B:MET423 5.0 18.7 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: Mon Jul 7 05:05:50 2025

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