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Chlorine 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
Bromine (Br) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 3cj3

Go back to Chlorine Binding Sites List in 3cj3
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl572

b:46.9
occ:1.00
 CL1 A:SX4572 0.0 46.9 1.0
C18 A:SX4572 1.8 58.0 1.0
C17 A:SX4572 2.7 55.0 1.0
C13 A:SX4572 2.8 56.8 1.0
C12 A:SX4572 3.1 48.0 1.0
C11 A:SX4572 3.5 37.8 1.0
CE A:MET423 3.6 12.2 1.0
NE A:ARG501 3.8 60.4 1.0
CZ A:ARG501 3.9 63.3 1.0
NH1 A:ARG501 4.0 65.0 1.0
C16 A:SX4572 4.0 51.8 1.0
C4 A:SX4572 4.1 33.7 1.0
C5 A:SX4572 4.1 32.0 1.0
C14 A:SX4572 4.1 59.6 1.0
CE3 A:TRP528 4.1 17.6 1.0
C3 A:SX4572 4.1 29.7 1.0
C6 A:SX4572 4.2 33.5 1.0
C2 A:SX4572 4.2 26.2 1.0
C1 A:SX4572 4.3 35.3 1.0
SD A:MET423 4.3 18.5 1.0
NH2 A:ARG501 4.3 50.2 1.0
CZ3 A:TRP528 4.3 18.2 1.0
CD A:ARG501 4.4 52.7 1.0
CG A:ARG501 4.5 38.3 1.0
O A:TRP528 4.5 20.6 1.0
C15 A:SX4572 4.6 52.7 1.0
N2 A:SX4572 4.6 39.4 1.0
C10 A:SX4572 4.6 25.4 1.0
C7 A:SX4572 4.9 32.3 1.0
CB A:ARG501 4.9 27.1 1.0
BR1 A:SX4572 4.9 38.7 1.0

Chlorine binding site 2 out of 2 in 3cj3

Go back to Chlorine Binding Sites List in 3cj3
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl572

b:53.7
occ:1.00
 CL1 B:SX4572 0.0 53.7 1.0
C18 B:SX4572 1.8 58.5 1.0
C17 B:SX4572 2.7 60.3 1.0
C13 B:SX4572 2.8 53.8 1.0
C12 B:SX4572 3.1 44.3 1.0
C11 B:SX4572 3.6 40.2 1.0
C4 B:SX4572 3.8 38.1 1.0
C3 B:SX4572 3.9 34.1 1.0
C5 B:SX4572 3.9 45.1 1.0
CE B:MET423 3.9 19.1 1.0
C2 B:SX4572 4.0 40.1 1.0
C6 B:SX4572 4.0 42.6 1.0
C16 B:SX4572 4.1 51.2 1.0
C1 B:SX4572 4.1 42.3 1.0
C14 B:SX4572 4.1 58.5 1.0
CE3 B:TRP528 4.1 19.0 1.0
SD B:MET423 4.2 23.5 1.0
CD B:ARG501 4.3 37.8 1.0
CZ3 B:TRP528 4.4 19.4 1.0
O B:TRP528 4.5 18.5 1.0
N2 B:SX4572 4.6 39.4 1.0
C15 B:SX4572 4.6 50.0 1.0
NE B:ARG501 4.7 65.6 1.0
BR1 B:SX4572 4.8 40.2 1.0
C7 B:SX4572 4.8 37.8 1.0
N1 B:SX4572 4.8 44.0 1.0
C10 B:SX4572 4.8 38.1 1.0
CG B:ARG501 4.8 36.2 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: Sat Jul 20 17:32:01 2024

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