Zinc in PDB 7d5l: Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection

The structure of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection, PDB code: 7d5l was solved by K.Ghosh, R.Anumula, A.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.27 / 2.15
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.526, 61.635, 76.374, 90.42, 105.12, 93.65
R / Rfree (%)	19.2 / 23.8

The structure of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection also contains other interesting chemical elements:

Fluorine

(F)

16 atoms

The binding sites of Zinc atom in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection (pdb code 7d5l). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection, PDB code: 7d5l:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:36.9 occ:1.00 SG A:CYS197 2.2 33.3 1.0 ND1 A:HIS249 2.3 35.4 1.0 SG A:CYS245 2.3 27.8 1.0 SG A:CYS199 2.5 50.1 1.0 CB A:CYS199 2.9 45.6 1.0 CB A:CYS245 3.2 23.2 1.0 CB A:CYS197 3.3 30.1 1.0 CG A:HIS249 3.3 33.3 1.0 CE1 A:HIS249 3.3 36.0 1.0 CB A:HIS249 3.5 28.3 1.0 CA A:CYS197 3.8 30.9 1.0 N A:CYS199 3.8 44.7 1.0 CA A:CYS199 3.9 44.6 1.0 N A:THR198 4.2 37.1 1.0 C A:CYS197 4.4 36.5 1.0 CD2 A:HIS249 4.5 36.2 1.0 NE2 A:HIS249 4.5 36.6 1.0 CB A:ALA247 4.6 28.2 1.0 CA A:CYS245 4.7 24.2 1.0 CA A:HIS249 4.8 26.4 1.0 C A:THR198 4.8 46.7 1.0 N A:HIS249 4.8 25.8 1.0

Zinc binding site 2 out of 4 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:44.0 occ:1.00 SG B:CYS245 2.3 32.4 1.0 SG B:CYS197 2.4 41.5 1.0 ND1 B:HIS249 2.5 44.7 1.0 SG B:CYS199 2.7 53.6 1.0 CB B:CYS199 3.0 48.2 1.0 CB B:CYS245 3.2 27.4 1.0 CB B:CYS197 3.3 37.2 1.0 CG B:HIS249 3.5 42.3 1.0 CE1 B:HIS249 3.5 44.8 1.0 CB B:HIS249 3.6 37.6 1.0 N B:CYS199 3.9 44.6 1.0 CA B:CYS197 3.9 37.1 1.0 CA B:CYS199 4.0 46.1 1.0 N B:THR198 4.3 40.7 1.0 CB B:ALA247 4.5 35.2 1.0 C B:CYS197 4.5 42.2 1.0 CA B:CYS245 4.6 27.1 1.0 N B:HIS249 4.6 34.7 1.0 CA B:HIS249 4.6 35.3 1.0 CD2 B:HIS249 4.6 44.8 1.0 NE2 B:HIS249 4.7 44.9 1.0

Zinc binding site 3 out of 4 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn401 b:43.9 occ:1.00 SG D:CYS199 2.2 59.5 1.0 SG D:CYS245 2.2 35.1 1.0 SG D:CYS197 2.4 39.1 1.0 CB D:CYS199 2.8 53.7 1.0 ND1 D:HIS249 2.8 47.5 1.0 CB D:CYS245 3.0 31.0 1.0 CB D:CYS197 3.3 35.5 1.0 N D:CYS199 3.6 50.0 1.0 CG D:HIS249 3.7 45.0 1.0 CB D:HIS249 3.8 40.1 1.0 CA D:CYS199 3.8 50.8 1.0 CA D:CYS197 3.8 36.0 1.0 CE1 D:HIS249 3.9 47.5 1.0 N D:THR198 4.1 43.1 1.0 C D:CYS197 4.4 43.4 1.0 CA D:CYS245 4.5 30.9 1.0 CB D:ALA247 4.5 33.2 1.0 N D:HIS249 4.7 36.0 1.0 CA D:HIS249 4.8 37.9 1.0 C D:THR198 4.8 50.8 1.0 C D:CYS199 4.9 49.0 1.0 CD2 D:HIS249 4.9 47.4 1.0 NE2 D:HIS249 5.0 47.6 1.0

Zinc binding site 4 out of 4 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range: probe atom residue distance (Å) B Occ E:Zn401 b:41.8 occ:1.00 SG E:CYS245 2.3 33.8 1.0 SG E:CYS197 2.3 40.5 1.0 SG E:CYS199 2.7 59.5 1.0 ND1 E:HIS249 2.9 42.4 1.0 CB E:CYS199 3.0 54.5 1.0 CB E:CYS245 3.1 29.1 1.0 CB E:CYS197 3.3 36.4 1.0 CB E:HIS249 3.7 34.7 1.0 CG E:HIS249 3.7 39.6 1.0 N E:CYS199 3.8 51.4 1.0 CA E:CYS197 3.9 36.8 1.0 CE1 E:HIS249 3.9 41.7 1.0 CA E:CYS199 4.0 52.9 1.0 N E:THR198 4.1 42.6 1.0 CB E:ALA247 4.5 32.9 1.0 C E:CYS197 4.5 43.9 1.0 CA E:CYS245 4.6 28.2 1.0 CA E:HIS249 4.8 32.7 1.0 N E:HIS249 4.8 31.0 1.0 C E:THR198 4.9 51.8 1.0 CD2 E:HIS249 4.9 41.7 1.0

L.Q.Sun, E.Mull, S.D'andrea, B.Zheng, S.Hiebert, E.Gillis, M.Bowsher, S.Kandhasamy, V.R.Baratam, S.Puttaswamy, N.Pulicharla, S.Vishwakrishnan, S.Reddy, R.Trivedi, S.Sinha, S.Sivaprasad, A.Rao, S.Desai, K.Ghosh, R.Anumula, A.Kumar, R.Rajamani, Y.K.Wang, H.Fang, A.Mathur, R.Rampulla, T.A.Zvyaga, K.Mosure, S.Jenkins, P.Falk, D.M.Tagore, C.Chen, K.Rendunchintala, J.Loy, N.A.Meanwell, F.Mcphee, P.M.Scola. Discovery of Bms-986144, A Third-Generation, Pan-Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33226226
DOI: 10.1021/ACS.JMEDCHEM.0C01296