Fluorine in PDB 3fqk: 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;

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

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 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 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

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