Fluorine in PDB 7l7p: Crystal Structure of Hcv NS3/4A D168A Protease in Complex with Ch-24

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with Ch-24, PDB code: 7l7p was solved by J.Zephyr, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.93 / 1.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.062, 60.042, 58.808, 90, 90, 90
R / Rfree (%)	16.3 / 18.5

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with Ch-24 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with Ch-24 (pdb code 7l7p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with Ch-24, PDB code: 7l7p:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with Ch-24


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 D168A Protease in Complex with Ch-24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:24.6 occ:1.00 F52 A:XT41202 0.0 24.6 1.0 C32 A:XT41202 1.3 17.5 1.0 F54 A:XT41202 2.2 23.1 1.0 F53 A:XT41202 2.2 22.8 1.0 C25 A:XT41202 2.3 22.3 1.0 N30 A:XT41202 2.6 23.8 1.0 HD2 A:ARG1155 2.6 18.5 1.0 O A:HOH1474 3.1 38.9 1.0 HG2 A:ARG1155 3.1 19.7 1.0 O A:HOH1350 3.2 34.5 1.0 HB2 A:ASP1081 3.3 12.0 1.0 HG3 A:ARG1155 3.3 19.7 1.0 CD A:ARG1155 3.4 15.3 1.0 CG A:ARG1155 3.4 16.3 1.0 OD1 A:ASP1081 3.5 11.1 1.0 O A:HOH1445 3.6 33.0 1.0 C24 A:XT41202 3.7 16.6 1.0 O A:HOH1405 3.9 26.2 1.0 CB A:ASP1081 3.9 9.9 1.0 CG A:ASP1081 3.9 13.7 1.0 HB3 A:ASP1081 3.9 12.0 1.0 C28 A:XT41202 4.1 18.6 1.0 HB2 A:ALA1156 4.1 14.3 1.0 HD3 A:ARG1155 4.1 18.5 1.0 NE A:ARG1155 4.1 20.4 1.0 O07 A:XT41202 4.2 13.8 1.0 HE A:ARG1155 4.3 24.6 1.0 HD1 A:HIS1057 4.5 14.2 1.0 H511 A:XT41202 4.6 23.6 1.0 H311 A:XT41202 4.8 26.4 1.0 H513 A:XT41202 4.8 23.6 1.0 N26 A:XT41202 4.9 20.5 1.0 OD2 A:ASP1081 4.9 11.5 1.0 HH11 A:ARG1155 4.9 33.8 1.0 CB A:ARG1155 4.9 13.6 1.0 H011 A:XT41202 4.9 16.6 1.0 CZ A:ARG1155 5.0 25.8 1.0 CB A:ALA1156 5.0 11.8 1.0 C31 A:XT41202 5.0 21.9 1.0 C27 A:XT41202 5.0 15.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with Ch-24


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 D168A Protease in Complex with Ch-24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:22.8 occ:1.00 F53 A:XT41202 0.0 22.8 1.0 C32 A:XT41202 1.3 17.5 1.0 F54 A:XT41202 2.2 23.1 1.0 F52 A:XT41202 2.2 24.6 1.0 C25 A:XT41202 2.3 22.3 1.0 O07 A:XT41202 2.8 13.8 1.0 C24 A:XT41202 3.0 16.6 1.0 H513 A:XT41202 3.0 23.6 1.0 H511 A:XT41202 3.0 23.6 1.0 HB2 A:ALA1156 3.3 14.3 1.0 C51 A:XT41202 3.4 19.6 1.0 N30 A:XT41202 3.5 23.8 1.0 O A:HOH1474 3.6 38.9 1.0 O A:HOH1463 3.7 40.1 1.0 O21 A:XT41202 3.8 16.6 1.0 H512 A:XT41202 3.9 23.6 1.0 HG2 A:ARG1155 3.9 19.7 1.0 HB1 A:ALA1156 4.0 14.3 1.0 CB A:ALA1156 4.0 11.8 1.0 O A:HOH1405 4.0 26.2 1.0 C05 A:XT41202 4.1 12.4 1.0 H011 A:XT41202 4.1 16.6 1.0 H061 A:XT41202 4.3 16.8 1.0 HB3 A:ALA1156 4.3 14.3 1.0 N26 A:XT41202 4.3 20.5 1.0 C19 A:XT41202 4.5 15.5 1.0 HD2 A:ARG1155 4.5 18.5 1.0 N03 A:XT41202 4.6 12.6 1.0 C06 A:XT41202 4.6 13.9 1.0 HG3 A:ARG1155 4.6 19.7 1.0 H051 A:XT41202 4.7 15.0 1.0 CG A:ARG1155 4.7 16.3 1.0 C28 A:XT41202 4.7 18.6 1.0 O A:HOH1350 4.7 34.5 1.0 C01 A:XT41202 4.7 13.7 1.0 C48 A:XT41202 4.8 18.2 1.0 H503 A:XT41202 4.8 24.3 1.0 C02 A:XT41202 5.0 10.7 1.0 O20 A:XT41202 5.0 15.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with Ch-24


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 D168A Protease in Complex with Ch-24 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:23.1 occ:1.00 F54 A:XT41202 0.0 23.1 1.0 C32 A:XT41202 1.4 17.5 1.0 F53 A:XT41202 2.2 22.8 1.0 F52 A:XT41202 2.2 24.6 1.0 C25 A:XT41202 2.3 22.3 1.0 HB2 A:ALA1156 2.6 14.3 1.0 HG2 A:ARG1155 2.7 19.7 1.0 H011 A:XT41202 2.8 16.6 1.0 HG3 A:ARG1155 2.9 19.7 1.0 O07 A:XT41202 2.9 13.8 1.0 C24 A:XT41202 3.0 16.6 1.0 CG A:ARG1155 3.2 16.3 1.0 O A:ARG1155 3.4 10.5 1.0 OD1 A:ASP1081 3.4 11.1 1.0 N30 A:XT41202 3.4 23.8 1.0 CB A:ALA1156 3.5 11.8 1.0 HD1 A:HIS1057 3.6 14.2 1.0 C01 A:XT41202 3.7 13.7 1.0 HD2 A:ARG1155 3.7 18.5 1.0 HE1 A:HIS1057 3.8 13.3 1.0 HB1 A:ALA1156 3.9 14.3 1.0 C A:ARG1155 3.9 10.5 1.0 ND1 A:HIS1057 3.9 11.8 1.0 H021 A:XT41202 3.9 12.9 1.0 C05 A:XT41202 4.0 12.4 1.0 HB3 A:ALA1156 4.0 14.3 1.0 CE1 A:HIS1057 4.0 11.0 1.0 CD A:ARG1155 4.1 15.3 1.0 C02 A:XT41202 4.1 10.7 1.0 HA A:ALA1156 4.2 13.8 1.0 H511 A:XT41202 4.2 23.6 1.0 N03 A:XT41202 4.3 12.6 1.0 H101 A:XT41202 4.3 11.2 1.0 CA A:ALA1156 4.3 11.4 1.0 N26 A:XT41202 4.3 20.5 1.0 N A:ALA1156 4.4 10.5 1.0 CG A:ASP1081 4.4 13.7 1.0 CB A:ARG1155 4.4 13.6 1.0 O A:HOH1405 4.5 26.2 1.0 C28 A:XT41202 4.6 18.6 1.0 CA A:ARG1155 4.7 11.5 1.0 O A:HOH1474 4.7 38.9 1.0 H051 A:XT41202 4.7 15.0 1.0 HB2 A:ASP1081 4.7 12.0 1.0 C06 A:XT41202 4.7 13.9 1.0 HA A:ARG1155 4.7 13.9 1.0 HB3 A:ARG1155 4.8 16.4 1.0 HD3 A:ARG1155 4.8 18.5 1.0 H061 A:XT41202 4.8 16.8 1.0 H513 A:XT41202 4.8 23.6 1.0 HE A:ARG1155 4.8 24.6 1.0 CG A:HIS1057 4.9 10.6 1.0 C04 A:XT41202 4.9 10.4 1.0 N10 A:XT41202 4.9 9.2 1.0 HB3 A:ASP1081 4.9 12.0 1.0 NE A:ARG1155 4.9 20.4 1.0 C08 A:XT41202 4.9 12.2 1.0 CB A:ASP1081 5.0 9.9 1.0 C27 A:XT41202 5.0 15.8 1.0 O16 A:XT41202 5.0 11.4 1.0 C51 A:XT41202 5.0 19.6 1.0 HB3 A:HIS1057 5.0 11.4 1.0

D.Nageswara Rao, J.Zephyr, M.Henes, E.T.Chan, A.N.Matthew, A.K.Hedger, H.L.Conway, M.Saeed, A.Newton, C.J.Petropoulos, W.Huang, N.Kurt Yilmaz, C.A.Schiffer, A.Ali. Discovery of Quinoxaline-Based P1-P3 Macrocyclic NS3/4A Protease Inhibitors with Potent Activity Against Drug-Resistant Hepatitis C Virus Variants. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34405680
DOI: 10.1021/ACS.JMEDCHEM.1C00554