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Fluorine in PDB 1nhu: Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor

Enzymatic activity of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor

All present enzymatic activity of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor:
2.7.7.48;

Protein crystallography data

The structure of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor, PDB code: 1nhu was solved by M.Wang, K.K.S.Ng, M.M.Cherney, L.Chan, C.G.Yannopoulos, J.Bedard, N.Morin, N.Nguyen-Ba, M.H.Alaoui-Ismaili, R.C.Bethell, M.N.G.James, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.67 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.015, 104.684, 126.843, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 25.6

Other elements in 1nhu:

The structure of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor (pdb code 1nhu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor, PDB code: 1nhu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1nhu

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Fluorine binding site 1 out of 6 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F5001

b:55.7
occ:1.00
 F31 A:1535001 0.0 55.7 1.0
C30 A:1535001 1.3 53.4 1.0
F33 A:1535001 2.2 54.8 1.0
F32 A:1535001 2.2 55.4 1.0
C28 A:1535001 2.4 51.4 1.0
C27 A:1535001 3.2 48.5 1.0
C29 A:1535001 3.3 49.6 1.0
C20 A:1535001 3.7 46.9 1.0
CB A:ARG498 3.8 35.1 1.0
O A:HOH5277 4.1 28.9 1.0
C19 A:1535001 4.1 46.3 1.0
C21 A:1535001 4.1 45.7 1.0
CA A:ARG498 4.2 31.1 1.0
C26 A:1535001 4.4 49.5 1.0
N A:ARG498 4.5 29.6 1.0
C24 A:1535001 4.6 48.4 1.0
CD A:ARG498 4.7 47.1 1.0
CG A:ARG498 4.8 40.7 1.0
C18 A:1535001 4.8 46.6 1.0
C22 A:1535001 4.9 45.6 1.0
C25 A:1535001 5.0 49.7 1.0

Fluorine binding site 2 out of 6 in 1nhu

Go back to Fluorine Binding Sites List in 1nhu
Fluorine binding site 2 out of 6 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F5001

b:55.4
occ:1.00
 F32 A:1535001 0.0 55.4 1.0
C30 A:1535001 1.4 53.4 1.0
F33 A:1535001 2.2 54.8 1.0
F31 A:1535001 2.2 55.7 1.0
C28 A:1535001 2.4 51.4 1.0
C29 A:1535001 2.8 49.6 1.0
C27 A:1535001 3.7 48.5 1.0
C24 A:1535001 4.2 48.4 1.0
C19 A:1535001 4.3 46.3 1.0
C18 A:1535001 4.5 46.6 1.0
C20 A:1535001 4.6 46.9 1.0
C26 A:1535001 4.8 49.5 1.0
C25 A:1535001 5.0 49.7 1.0

Fluorine binding site 3 out of 6 in 1nhu

Go back to Fluorine Binding Sites List in 1nhu
Fluorine binding site 3 out of 6 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F5001

b:54.8
occ:1.00
 F33 A:1535001 0.0 54.8 1.0
C30 A:1535001 1.3 53.4 1.0
F32 A:1535001 2.2 55.4 1.0
F31 A:1535001 2.2 55.7 1.0
C28 A:1535001 2.4 51.4 1.0
C27 A:1535001 2.9 48.5 1.0
C29 A:1535001 3.6 49.6 1.0
C26 A:1535001 4.2 49.5 1.0
CB A:ARG498 4.7 35.1 1.0
C24 A:1535001 4.8 48.4 1.0

Fluorine binding site 4 out of 6 in 1nhu

Go back to Fluorine Binding Sites List in 1nhu
Fluorine binding site 4 out of 6 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F6001

b:55.5
occ:1.00
 F31 B:1536001 0.0 55.5 1.0
C30 B:1536001 1.3 54.3 1.0
F32 B:1536001 2.2 56.7 1.0
F33 B:1536001 2.2 56.8 1.0
C28 B:1536001 2.4 51.0 1.0
C27 B:1536001 3.2 49.7 1.0
C29 B:1536001 3.3 48.5 1.0
C20 B:1536001 4.2 44.9 1.0
CB B:ARG498 4.4 34.3 1.0
C19 B:1536001 4.4 45.3 1.0
C26 B:1536001 4.4 49.4 1.0
C24 B:1536001 4.6 47.6 1.0
C21 B:1536001 4.6 43.9 1.0
O B:HOH6137 4.8 24.7 1.0
CA B:ARG498 4.9 31.1 1.0
C25 B:1536001 5.0 48.6 1.0

Fluorine binding site 5 out of 6 in 1nhu

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Fluorine binding site 5 out of 6 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F6001

b:56.7
occ:1.00
 F32 B:1536001 0.0 56.7 1.0
C30 B:1536001 1.3 54.3 1.0
F31 B:1536001 2.2 55.5 1.0
F33 B:1536001 2.2 56.8 1.0
C28 B:1536001 2.4 51.0 1.0
C29 B:1536001 2.7 48.5 1.0
C27 B:1536001 3.7 49.7 1.0
C24 B:1536001 4.2 47.6 1.0
C19 B:1536001 4.7 45.3 1.0
C26 B:1536001 4.8 49.4 1.0
C18 B:1536001 4.8 45.2 1.0
C25 B:1536001 5.0 48.6 1.0

Fluorine binding site 6 out of 6 in 1nhu

Go back to Fluorine Binding Sites List in 1nhu
Fluorine binding site 6 out of 6 in the Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Hepatitis C Virus Rna Polymerase in Complex with Non-Nucleoside Analogue Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F6001

b:56.8
occ:1.00
 F33 B:1536001 0.0 56.8 1.0
C30 B:1536001 1.4 54.3 1.0
F31 B:1536001 2.2 55.5 1.0
F32 B:1536001 2.2 56.7 1.0
C28 B:1536001 2.4 51.0 1.0
C27 B:1536001 2.9 49.7 1.0
C29 B:1536001 3.6 48.5 1.0
C26 B:1536001 4.2 49.4 1.0
C24 B:1536001 4.8 47.6 1.0

Reference:

M.Wang, K.K.S.Ng, M.M.Cherney, L.Chan, C.G.Yannopoulos, J.Bedard, N.Morin, N.Nguyen-Ba, M.H.Alaoui-Ismaili, R.C.Bethell, M.N.G.James. Non-Nucleoside Analogue Inhibitors Bind to An Allosteric Site on Hcv NS5B Polymerase: Crystal Structures and Mechanism of Inhibition J.Biol.Chem. V. 278 9489 2003.
ISSN: ISSN 0021-9258
PubMed: 12509436
DOI: 10.1074/JBC.M209397200
Page generated: Wed Jul 31 12:07:50 2024

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