Zinc in PDB 3lon: Hcv NS3-4A Protease Domain with Ketoamide Inhibitor Narlaprevir

The structure of Hcv NS3-4A Protease Domain with Ketoamide Inhibitor Narlaprevir, PDB code: 3lon was solved by A.J.Prongay, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.20
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	224.392, 224.392, 75.331, 90.00, 90.00, 120.00
R / Rfree (%)	20.4 / 26.9

The binding sites of Zinc atom in the Hcv NS3-4A Protease Domain with Ketoamide Inhibitor Narlaprevir (pdb code 3lon). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Hcv NS3-4A Protease Domain with Ketoamide Inhibitor Narlaprevir, PDB code: 3lon:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Hcv NS3-4A Protease Domain with Ketoamide Inhibitor Narlaprevir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hcv NS3-4A Protease Domain with Ketoamide Inhibitor Narlaprevir within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:44.9 occ:1.00 O A:HOH190 2.0 12.4 1.0 SG A:CYS97 2.1 31.8 1.0 SG A:CYS99 2.2 49.6 1.0 SG A:CYS145 2.4 41.9 1.0 CB A:CYS145 3.3 38.1 1.0 CB A:CYS99 3.3 47.3 1.0 CB A:CYS97 3.5 36.0 1.0 N A:CYS99 3.6 51.0 1.0 CA A:CYS97 3.8 39.4 1.0 N A:THR98 3.8 46.6 1.0 CA A:CYS99 4.0 48.8 1.0 C A:CYS97 4.3 44.2 1.0 CB A:HIS149 4.3 33.2 1.0 CB A:ALA147 4.4 34.3 1.0 C A:THR98 4.6 51.8 1.0 C A:CYS99 4.6 49.0 1.0 CG A:HIS149 4.7 36.8 1.0 CA A:CYS145 4.7 35.4 1.0 N A:GLY100 4.8 47.0 1.0 CD2 A:HIS149 4.8 40.5 1.0 CA A:THR98 4.8 49.2 1.0

Zinc binding site 2 out of 2 in the Hcv NS3-4A Protease Domain with Ketoamide Inhibitor Narlaprevir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hcv NS3-4A Protease Domain with Ketoamide Inhibitor Narlaprevir within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn902 b:42.9 occ:1.00 SG C:CYS145 2.1 37.4 1.0 SG C:CYS97 2.2 33.1 1.0 SG C:CYS99 2.3 40.7 1.0 O C:HOH190 2.3 11.0 1.0 CB C:CYS145 3.3 32.3 1.0 CB C:CYS99 3.4 35.3 1.0 CB C:CYS97 3.5 32.8 1.0 N C:CYS99 3.7 38.7 1.0 CA C:CYS97 3.9 33.9 1.0 N C:THR98 3.9 37.1 1.0 CA C:CYS99 4.1 38.4 1.0 CB C:HIS149 4.3 22.4 1.0 C C:CYS97 4.4 35.1 1.0 CB C:ALA147 4.4 26.8 1.0 C C:CYS99 4.7 40.1 1.0 C C:THR98 4.7 39.2 1.0 N C:GLY100 4.7 41.3 1.0 CA C:CYS145 4.8 30.1 1.0 CG C:HIS149 4.8 20.5 1.0 ND1 C:HIS149 4.9 28.4 1.0 N C:ALA147 4.9 31.1 1.0 CA C:THR98 4.9 37.8 1.0

A.Arasappan, F.Bennett, S.L.Bogen, M.Blackman, K.Chen, S.Hendrata, Y.Huang, R.M.Huelgas, L.Nair, A.I.Padilla, W.Pan, R.Pike, P.Pinto, S.Ruan, M.Sannigrahi, F.Velaquez, B.Vibulbhan, W.Wu, W.Yang, A.K.Saksena, V.Girijavallabhan, N.Y.Shih, J.Kong, T.Meng, Y.Jin, J.Wong, P.Mcnamara, A.Prongay, V.Madison, J.J.Piwinski, K.C.Cheng, R.Morrison, B.Malcolm, X.Tong, R.Ralston, F.G.Njoroge. Candidate Selection and Preclinical Evaluation Culminating in the Discovery of Narlaprevir (Sch 900518): A Potent, Selective and Orally Efficacious Second Generation Hcv NS3 Serine Protease Inhibitor To Be Published.