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Fluorine in PDB 3fqk: Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Hcv-796 Inhibitor

Enzymatic activity of Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Hcv-796 Inhibitor

All present enzymatic activity of Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Hcv-796 Inhibitor:
2.7.7.48;

Protein crystallography data

The structure of Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Hcv-796 Inhibitor, PDB code: 3fqk was solved by S.F.Harris, A.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.91 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.287, 106.200, 125.940, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 26.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Hcv-796 Inhibitor (pdb code 3fqk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Hcv-796 Inhibitor, PDB code: 3fqk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3fqk

Go back to Fluorine Binding Sites List in 3fqk
Fluorine binding site 1 out of 2 in the Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Hcv-796 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 Polymerase NS5B (Bk 1-570) with Hcv-796 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F571

b:35.6
occ:1.00
F28 A:79Z571 0.0 35.6 1.0
C7 A:79Z571 1.3 35.1 1.0
C6 A:79Z571 2.3 35.7 1.0
C8 A:79Z571 2.4 35.0 1.0
O A:HOH661 3.1 21.1 1.0
CG2 A:ILE363 3.1 30.3 1.0
CB A:ILE363 3.1 31.0 1.0
O A:ILE363 3.6 31.2 1.0
C5 A:79Z571 3.6 34.8 1.0
C9 A:79Z571 3.6 35.4 1.0
CD1 A:LEU360 3.8 26.8 1.0
O A:LEU360 3.9 30.0 1.0
C A:ILE363 4.0 31.4 1.0
CD1 A:ILE363 4.1 28.7 1.0
C4 A:79Z571 4.1 34.5 1.0
CA A:ILE363 4.1 31.1 1.0
CG1 A:ILE363 4.2 30.4 1.0
CD2 A:LEU204 4.4 29.6 1.0
CD1 A:LEU204 4.5 29.6 1.0
CG2 A:VAL321 4.6 23.4 1.0
CG1 A:VAL321 4.6 23.1 1.0
N A:ILE363 4.8 31.1 1.0
CG2 A:VAL370 4.8 26.2 1.0
N A:THR364 4.8 31.9 1.0
CG A:LEU360 4.9 28.4 1.0
C A:LEU360 5.0 30.1 1.0

Fluorine binding site 2 out of 2 in 3fqk

Go back to Fluorine Binding Sites List in 3fqk
Fluorine binding site 2 out of 2 in the Hepatitis C Virus Polymerase NS5B (Bk 1-570) with Hcv-796 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 Polymerase NS5B (Bk 1-570) with Hcv-796 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F571

b:26.8
occ:1.00
F28 B:79Z571 0.0 26.8 1.0
C7 B:79Z571 1.3 25.7 1.0
C8 B:79Z571 2.3 25.6 1.0
C6 B:79Z571 2.4 25.1 1.0
CG2 B:ILE363 3.1 27.2 1.0
CB B:ILE363 3.2 27.6 1.0
C5 B:79Z571 3.6 25.4 1.0
O B:HOH729 3.6 24.4 1.0
C9 B:79Z571 3.6 24.7 1.0
O B:ILE363 3.6 27.3 1.0
CD1 B:LEU360 3.8 28.2 1.0
O B:LEU360 3.9 29.4 1.0
C B:ILE363 4.1 27.6 1.0
CD1 B:ILE363 4.1 26.3 1.0
C4 B:79Z571 4.1 24.8 1.0
CG1 B:ILE363 4.2 26.8 1.0
CA B:ILE363 4.2 27.8 1.0
CD2 B:LEU204 4.4 26.7 1.0
CG2 B:VAL321 4.6 21.7 1.0
CG1 B:VAL321 4.6 21.6 1.0
CD1 B:LEU204 4.7 26.6 1.0
CG B:LEU360 4.8 29.8 1.0
N B:ILE363 4.9 28.4 1.0
CG2 B:VAL370 4.9 25.0 1.0
N B:THR364 5.0 27.9 1.0
C B:LEU360 5.0 30.0 1.0

Reference:

J.Q.Hang, Y.Yang, S.F.Harris, V.Leveque, H.J.Whittington, S.Rajyaguru, G.Ao-Ieong, M.F.Mccown, A.Wong, A.M.Giannetti, S.Le Pogam, F.Talamas, N.Cammack, I.Najera, K.Klumpp. Slow Binding Inhibition and Mechanism of Resistance of Non-Nucleoside Polymerase Inhibitors of Hepatitis C Virus. J.Biol.Chem. V. 284 15517 2009.
ISSN: ISSN 0021-9258
PubMed: 19246450
DOI: 10.1074/JBC.M808889200
Page generated: Sun Dec 13 11:46:20 2020

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