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Nickel 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:

Bromine (Br) 2 atoms
Chlorine (Cl) 2 atoms

Nickel Binding Sites:

The binding sites of Nickel 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 Nickel atom.
In total 2 binding sites of Nickel 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 Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in 3cj3

Go back to Nickel Binding Sites List in 3cj3
Nickel 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 Nickel with other atoms in the Ni 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:Ni571

b:24.9
occ:1.00
 NE2 A:HIS1 2.2 27.7 1.0
CE1 A:HIS1 3.0 23.1 1.0
CD2 A:HIS1 3.2 19.9 1.0
ND1 A:HIS1 4.0 24.3 1.0
CG A:HIS1 4.2 27.0 1.0

Nickel binding site 2 out of 2 in 3cj3

Go back to Nickel Binding Sites List in 3cj3
Nickel 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 Nickel with other atoms in the Ni 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:Ni571

b:24.6
occ:1.00
 NE2 B:HIS1 2.1 23.4 1.0
CE1 B:HIS1 2.9 21.4 1.0
CD2 B:HIS1 3.2 29.3 1.0
ND1 B:HIS1 4.0 28.2 1.0
CG B:HIS1 4.2 26.1 1.0
O B:HIS0 4.9 39.2 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: Wed Oct 9 17:13:49 2024

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