Chlorine in PDB 6bqj: Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16)

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16), PDB code: 6bqj 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)	24.73 / 1.69
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	88.440, 57.470, 89.830, 90.00, 115.00, 90.00
R / Rfree (%)	19.7 / 20.6

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16) also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Zinc	(Zn)	3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16) (pdb code 6bqj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16), PDB code: 6bqj:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:40.3 occ:1.00 ZN A:ZN302 2.4 21.5 1.0 CB A:CYS99 3.6 21.1 1.0 N A:THR98 3.6 20.5 1.0 N A:CYS99 3.7 23.3 1.0 CG A:HIS149 3.8 20.8 1.0 SG A:CYS99 3.8 23.0 1.0 ND1 A:HIS149 3.8 23.4 1.0 SG A:CYS145 3.8 19.4 1.0 CA A:CYS97 3.9 18.2 1.0 CB A:HIS149 3.9 17.4 1.0 SG A:CYS97 4.1 22.5 1.0 CB A:ALA147 4.1 21.2 1.0 CB A:CYS97 4.2 19.1 1.0 CA A:CYS99 4.2 22.2 1.0 C A:CYS97 4.2 22.9 1.0 CD2 A:HIS149 4.3 23.8 1.0 CE1 A:HIS149 4.4 23.2 1.0 OG1 A:THR98 4.4 26.8 1.0 C A:THR98 4.5 26.7 1.0 CA A:THR98 4.6 21.4 1.0 NE2 A:HIS149 4.6 23.7 1.0 O A:PRO96 4.7 19.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:41.4 occ:1.00 ZN B:ZN302 2.3 23.9 1.0 N B:THR98 3.5 20.6 1.0 CB B:CYS99 3.5 23.2 1.0 N B:CYS99 3.6 24.3 1.0 SG B:CYS99 3.7 25.5 1.0 CA B:CYS97 3.8 18.7 1.0 SG B:CYS145 3.8 21.0 1.0 CG B:HIS149 3.9 22.9 1.0 ND1 B:HIS149 3.9 25.7 1.0 SG B:CYS97 4.0 24.4 1.0 CB B:HIS149 4.0 19.3 1.0 CB B:CYS97 4.1 20.0 1.0 C B:CYS97 4.1 23.1 1.0 CA B:CYS99 4.2 24.0 1.0 CB B:ALA147 4.3 22.4 1.0 OG1 B:THR98 4.3 24.3 1.0 CD2 B:HIS149 4.4 26.3 1.0 C B:THR98 4.4 28.4 1.0 CA B:THR98 4.5 21.7 1.0 CE1 B:HIS149 4.5 25.6 1.0 O B:PRO96 4.8 24.0 1.0 NE2 B:HIS149 4.8 26.0 1.0 N B:CYS97 5.0 18.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:43.5 occ:1.00 ZN C:ZN302 2.3 24.6 1.0 N C:THR98 3.5 24.4 1.0 CB C:CYS99 3.5 24.3 1.0 N C:CYS99 3.6 26.8 1.0 SG C:CYS99 3.7 26.6 1.0 CG C:HIS149 3.8 23.9 1.0 SG C:CYS145 3.8 23.2 1.0 CA C:CYS97 3.8 19.8 1.0 ND1 C:HIS149 3.9 26.2 1.0 CB C:HIS149 3.9 20.1 1.0 SG C:CYS97 4.0 25.2 1.0 CB C:CYS97 4.2 20.9 1.0 CA C:CYS99 4.2 25.7 1.0 C C:CYS97 4.2 26.0 1.0 OG1 C:THR98 4.3 30.0 1.0 CB C:ALA147 4.3 25.0 1.0 CD2 C:HIS149 4.3 26.7 1.0 CE1 C:HIS149 4.4 25.1 1.0 C C:THR98 4.4 30.2 1.0 CA C:THR98 4.5 25.6 1.0 NE2 C:HIS149 4.7 25.6 1.0 O C:PRO96 4.7 24.5 1.0 N C:CYS97 5.0 19.6 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