Fluorine in PDB 6nzt: Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir, PDB code: 6nzt was solved by T.C.Appleby, J.G.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.49 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.194, 59.009, 60.166, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 19.7

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir (pdb code 6nzt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir, PDB code: 6nzt:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:11.5 occ:1.00 F46 A:L9P1201 0.0 11.5 1.0 C50 A:L9P1201 1.4 11.1 1.0 F51 A:L9P1201 2.2 10.8 1.0 C17 A:L9P1201 2.3 9.4 1.0 O16 A:L9P1201 3.2 9.0 1.0 C09 A:L9P1201 3.2 7.0 1.0 O A:HOH1485 3.3 32.3 1.0 O A:HOH1364 3.3 20.3 1.0 C10 A:L9P1201 3.3 6.9 1.0 CA A:LYS1136 3.6 8.0 1.0 O07 A:L9P1201 3.6 8.5 1.0 C18 A:L9P1201 3.6 8.8 1.0 N A:LYS1136 3.9 8.9 1.0 O A:LEU1135 4.1 8.0 1.0 CG1 A:ILE1132 4.1 18.9 1.0 N08 A:L9P1201 4.2 8.0 1.0 C A:LEU1135 4.2 8.3 1.0 CD1 A:ILE1132 4.2 24.8 1.0 CB A:LYS1136 4.2 9.5 1.0 C06 A:L9P1201 4.3 8.1 1.0 N11 A:L9P1201 4.3 7.5 1.0 O14 A:L9P1201 4.5 8.0 1.0 O24 A:L9P1201 4.7 8.3 1.0 CG A:LYS1136 4.7 12.8 1.0 O A:ILE1132 4.7 10.9 1.0 C A:LYS1136 4.8 7.6 1.0 CB A:LEU1135 4.8 8.9 1.0 C55 A:L9P1201 4.8 11.8 1.0 N A:GLY1137 4.8 6.3 1.0 CB A:ALA1157 4.9 11.0 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:10.8 occ:1.00 F51 A:L9P1201 0.0 10.8 1.0 C50 A:L9P1201 1.4 11.1 1.0 F46 A:L9P1201 2.2 11.5 1.0 C17 A:L9P1201 2.3 9.4 1.0 CB A:ALA1157 3.2 11.0 1.0 C18 A:L9P1201 3.3 8.8 1.0 CB A:LEU1135 3.4 8.9 1.0 CZ A:PHE1154 3.6 6.1 1.0 C09 A:L9P1201 3.8 7.0 1.0 CG1 A:ILE1132 3.9 18.9 1.0 O A:LEU1135 3.9 8.0 1.0 C A:LEU1135 3.9 8.3 1.0 O16 A:L9P1201 4.1 9.0 1.0 CD1 A:ILE1132 4.2 24.8 1.0 CE2 A:PHE1154 4.2 7.7 1.0 N A:LYS1136 4.2 8.9 1.0 CD1 A:LEU1135 4.3 11.3 1.0 CA A:LEU1135 4.3 8.3 1.0 N A:ALA1157 4.3 8.7 1.0 CA A:ALA1157 4.3 9.2 1.0 C10 A:L9P1201 4.4 6.9 1.0 CG A:LEU1135 4.4 8.2 1.0 CE1 A:PHE1154 4.6 8.0 1.0 O A:ILE1132 4.6 10.9 1.0 CA A:LYS1136 4.6 8.0 1.0 O24 A:L9P1201 4.7 8.3 1.0 N08 A:L9P1201 4.7 8.0 1.0 C A:ALA1156 4.9 7.3 1.0 O07 A:L9P1201 4.9 8.5 1.0 C55 A:L9P1201 5.0 11.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:20.5 occ:1.00 F59 A:L9P1201 0.0 20.5 1.0 C42 A:L9P1201 1.3 17.3 1.0 F60 A:L9P1201 2.2 24.6 1.0 C37 A:L9P1201 2.3 13.9 1.0 C43 A:L9P1201 2.4 15.3 1.0 O21 A:L9P1201 2.7 10.8 1.0 C22 A:L9P1201 2.8 11.2 1.0 C44 A:L9P1201 2.9 16.7 1.0 CB A:ALA1156 3.3 8.5 1.0 CG A:ARG1155 3.3 9.8 1.0 N36 A:L9P1201 3.4 13.9 1.0 O A:ARG1155 3.7 6.8 1.0 OD2 A:ASP1081 3.8 7.3 1.0 C04 A:L9P1201 3.9 8.6 1.0 C01 A:L9P1201 3.9 8.9 1.0 CD A:ARG1155 4.1 8.9 1.0 C A:ARG1155 4.1 6.8 1.0 N33 A:L9P1201 4.1 11.9 1.0 N03 A:L9P1201 4.2 8.0 1.0 C05 A:L9P1201 4.3 9.9 1.0 CA A:ALA1156 4.3 8.0 1.0 C45 A:L9P1201 4.3 17.6 1.0 N A:ALA1156 4.4 7.2 1.0 C35 A:L9P1201 4.5 12.8 1.0 C02 A:L9P1201 4.5 10.2 1.0 CB A:ARG1155 4.5 7.9 1.0 ND1 A:HIS1057 4.7 7.3 1.0 CG A:ASP1081 4.7 6.2 1.0 O28 A:L9P1201 4.8 14.9 1.0 C34 A:L9P1201 4.8 11.1 1.0 C23 A:L9P1201 4.8 8.0 1.0 CE1 A:HIS1057 4.8 7.2 1.0 CA A:ARG1155 4.9 6.0 1.0 OE1 A:GLN1168 4.9 13.9 1.0 NE A:ARG1155 4.9 10.7 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Hcv NS3/4A Protease in Complex with Voxilaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:24.6 occ:1.00 F60 A:L9P1201 0.0 24.6 1.0 C42 A:L9P1201 1.4 17.3 1.0 F59 A:L9P1201 2.2 20.5 1.0 C37 A:L9P1201 2.3 13.9 1.0 C43 A:L9P1201 2.3 15.3 1.0 N36 A:L9P1201 2.5 13.9 1.0 C44 A:L9P1201 2.8 16.7 1.0 O A:HOH1410 3.1 25.4 1.0 O A:HOH1428 3.3 25.8 1.0 CD A:ARG1155 3.3 8.9 1.0 CG A:ARG1155 3.5 9.8 1.0 C22 A:L9P1201 3.6 11.2 1.0 O A:HOH1421 3.8 19.6 1.0 C35 A:L9P1201 3.8 12.8 1.0 OD2 A:ASP1081 3.8 7.3 1.0 CB A:ASP1081 4.0 6.8 1.0 NE A:ARG1155 4.1 10.7 1.0 O21 A:L9P1201 4.1 10.8 1.0 O A:HOH1486 4.1 34.3 1.0 C45 A:L9P1201 4.2 17.6 1.0 CG A:ASP1081 4.3 6.2 1.0 C41 A:L9P1201 4.6 16.5 1.0 N33 A:L9P1201 4.7 11.9 1.0 O A:HOH1484 4.7 28.8 1.0 C34 A:L9P1201 4.7 11.1 1.0 CZ A:ARG1155 4.8 12.8 1.0 OE1 A:GLN1168 4.9 13.9 1.0 NE2 A:GLN1168 5.0 16.9 1.0 CB A:ARG1155 5.0 7.9 1.0 NH2 A:ARG1155 5.0 10.6 1.0

J.G.Taylor, S.Zipfel, K.Ramey, R.Vivian, A.Schrier, K.K.Karki, A.Katana, D.Kato, T.Kobayashi, R.Martinez, M.Sangi, D.Siegel, C.V.Tran, Z.Y.Yang, J.Zablocki, C.Y.Yang, Y.Wang, K.Wang, K.Chan, O.Barauskas, G.Cheng, D.Jin, B.E.Schultz, T.Appleby, A.G.Villasenor, J.O.Link. Discovery of the Pan-Genotypic Hepatitis C Virus NS3/4A Protease Inhibitor Voxilaprevir (Gs-9857): A Component of Vosevi®. Bioorg.Med.Chem.Lett. V. 29 2428 2019.
ISSN: ESSN 1464-3405
PubMed: 31133531
DOI: 10.1016/J.BMCL.2019.03.037