Fluorine in PDB 6bqk: Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18), PDB code: 6bqk was solved by H.E.Klei, J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.20 / 1.97
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.650, 68.060, 61.460, 90.00, 109.58, 90.00
R / Rfree (%)	25.4 / 26.7

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) (pdb code 6bqk). 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 Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18), PDB code: 6bqk:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)


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 Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.3 occ:1.00 F42 A:Z1E301 0.0 30.3 1.0 C41 A:Z1E301 1.4 24.8 1.0 F43 A:Z1E301 2.2 27.2 1.0 C3 A:Z1E301 2.3 20.2 1.0 C2 A:Z1E301 3.2 16.2 1.0 O46 A:Z1E301 3.3 27.3 1.0 C44 A:Z1E301 3.4 21.5 1.0 C4 A:Z1E301 3.7 19.7 1.0 CG A:LYS136 3.7 22.9 1.0 CE A:LYS136 3.7 40.5 1.0 O25 A:Z1E301 3.7 9.4 1.0 CD A:LYS136 3.9 29.4 1.0 CA A:LYS136 3.9 14.7 1.0 N A:LYS136 4.1 14.2 1.0 N5 A:Z1E301 4.2 12.7 1.0 C A:LEU135 4.3 18.6 1.0 O A:LEU135 4.3 17.9 1.0 C9 A:Z1E301 4.3 9.4 1.0 N45 A:Z1E301 4.3 19.8 1.0 CB A:LYS136 4.4 17.3 1.0 CG2 A:ILE132 4.4 20.9 1.0 O A:ILE132 4.5 12.2 1.0 O23 A:Z1E301 4.6 13.9 1.0 C32 A:Z1E301 4.6 21.1 1.0 CD1 A:ILE132 4.7 31.8 1.0 CB A:LEU135 4.7 13.7 1.0 O48 A:Z1E301 4.8 24.5 1.0 NZ A:LYS136 4.8 47.7 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)


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 Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:27.2 occ:1.00 F43 A:Z1E301 0.0 27.2 1.0 C41 A:Z1E301 1.4 24.8 1.0 F42 A:Z1E301 2.2 30.3 1.0 C3 A:Z1E301 2.4 20.2 1.0 CB A:LEU135 3.3 13.7 1.0 C4 A:Z1E301 3.3 19.7 1.0 CB A:ALA157 3.4 12.3 1.0 C2 A:Z1E301 3.8 16.2 1.0 CD1 A:ILE132 4.0 31.8 1.0 CZ A:PHE154 4.0 12.2 1.0 C A:LEU135 4.0 18.6 1.0 O A:LEU135 4.0 17.9 1.0 CD1 A:LEU135 4.2 20.2 1.0 O46 A:Z1E301 4.2 27.3 1.0 CA A:LEU135 4.3 13.2 1.0 O A:ILE132 4.3 12.2 1.0 CG A:LEU135 4.4 17.9 1.0 C44 A:Z1E301 4.4 21.5 1.0 N A:LYS136 4.4 14.2 1.0 N A:ALA157 4.4 9.7 1.0 CE2 A:PHE154 4.5 14.0 1.0 CA A:ALA157 4.5 10.9 1.0 O23 A:Z1E301 4.7 13.9 1.0 CG2 A:ILE132 4.9 20.9 1.0 CA A:LYS136 4.9 14.7 1.0 N5 A:Z1E301 4.9 12.7 1.0 C32 A:Z1E301 4.9 21.1 1.0 CE1 A:PHE154 5.0 11.3 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)


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 Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:26.9 occ:1.00 F42 B:Z1E301 0.0 26.9 1.0 C41 B:Z1E301 1.4 22.7 1.0 F43 B:Z1E301 2.2 24.4 1.0 C3 B:Z1E301 2.3 17.9 1.0 C2 B:Z1E301 3.2 15.3 1.0 O46 B:Z1E301 3.3 27.3 1.0 C44 B:Z1E301 3.4 21.7 1.0 CG B:LYS136 3.7 21.9 1.0 C4 B:Z1E301 3.7 16.3 1.0 CE B:LYS136 3.7 49.7 1.0 O25 B:Z1E301 3.8 7.9 1.0 CD B:LYS136 3.9 34.3 1.0 CA B:LYS136 3.9 9.9 1.0 N B:LYS136 4.1 11.4 1.0 N5 B:Z1E301 4.2 9.9 1.0 C9 B:Z1E301 4.3 8.2 1.0 N45 B:Z1E301 4.3 21.3 1.0 C B:LEU135 4.3 14.8 1.0 CB B:LYS136 4.4 11.7 1.0 O B:LEU135 4.4 13.5 1.0 CG2 B:ILE132 4.4 22.5 1.0 O B:ILE132 4.5 15.7 1.0 O23 B:Z1E301 4.6 17.0 1.0 C33 B:Z1E301 4.7 18.9 1.0 CD1 B:ILE132 4.7 27.4 1.0 O48 B:Z1E301 4.8 23.9 1.0 NZ B:LYS136 4.9 57.1 1.0 CB B:LEU135 4.9 10.6 1.0 CB B:ALA157 5.0 10.9 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)


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 Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:24.4 occ:1.00 F43 B:Z1E301 0.0 24.4 1.0 C41 B:Z1E301 1.4 22.7 1.0 F42 B:Z1E301 2.2 26.9 1.0 C3 B:Z1E301 2.4 17.9 1.0 CB B:ALA157 3.3 10.9 1.0 C4 B:Z1E301 3.3 16.3 1.0 CB B:LEU135 3.5 10.6 1.0 C2 B:Z1E301 3.8 15.3 1.0 CZ B:PHE154 3.9 9.8 1.0 CD1 B:ILE132 4.0 27.4 1.0 C B:LEU135 4.1 14.8 1.0 O B:LEU135 4.1 13.5 1.0 O46 B:Z1E301 4.2 27.3 1.0 CD1 B:LEU135 4.3 16.9 1.0 CA B:LEU135 4.3 10.1 1.0 O B:ILE132 4.4 15.7 1.0 C44 B:Z1E301 4.4 21.7 1.0 N B:LYS136 4.4 11.4 1.0 CE2 B:PHE154 4.4 11.0 1.0 N B:ALA157 4.5 9.4 1.0 CG B:LEU135 4.5 15.1 1.0 CA B:ALA157 4.5 10.3 1.0 O23 B:Z1E301 4.7 17.0 1.0 CG2 B:ILE132 4.9 22.5 1.0 CA B:LYS136 4.9 9.9 1.0 N5 B:Z1E301 4.9 9.9 1.0 CE1 B:PHE154 5.0 9.6 1.0 C33 B:Z1E301 5.0 18.9 1.0

B.Zheng, S.V.D'andrea, L.Q.Sun, A.X.Wang, Y.Chen, P.Hrnciar, J.Friborg, P.Falk, D.Hernandez, F.Yu, A.K.Sheaffer, J.O.Knipe, K.Mosure, R.Rajamani, A.C.Good, K.Kish, J.Tredup, H.E.Klei, M.Paruchuri, A.Ng, Q.Gao, R.A.Rampulla, A.Mathur, N.A.Meanwell, F.Mcphee, P.M.Scola. Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of A Difluoromethyl Group As A Hydrogen-Bond Donor. Acs Med Chem Lett V. 9 143 2018.
ISSN: ISSN 1948-5875
PubMed: 29456803
DOI: 10.1021/ACSMEDCHEMLETT.7B00503