Zinc in PDB 3lox: Hcv NS3-4A Protease Domain with A Ketoamide Inhibitor Derivative of Boceprevir Bound

The structure of Hcv NS3-4A Protease Domain with A Ketoamide Inhibitor Derivative of Boceprevir Bound, PDB code: 3lox 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 / 2.65
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	224.020, 224.020, 75.240, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 27.3

The binding sites of Zinc atom in the Hcv NS3-4A Protease Domain with A Ketoamide Inhibitor Derivative of Boceprevir Bound (pdb code 3lox). 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 A Ketoamide Inhibitor Derivative of Boceprevir Bound, PDB code: 3lox:
Jump to Zinc binding site number: 1; 2;

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


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 A Ketoamide Inhibitor Derivative of Boceprevir Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:53.6 occ:1.00 O A:HOH199 1.5 21.8 1.0 SG A:CYS97 2.0 35.5 1.0 SG A:CYS145 2.1 43.4 1.0 SG A:CYS99 2.6 56.9 1.0 CB A:CYS145 3.3 31.9 1.0 CB A:CYS97 3.4 42.5 1.0 CA A:CYS97 3.7 46.0 1.0 CB A:CYS99 3.7 54.5 1.0 N A:THR98 3.8 55.0 1.0 N A:CYS99 4.0 57.3 1.0 C A:CYS97 4.2 51.9 1.0 CB A:HIS149 4.2 37.2 1.0 CB A:ALA147 4.4 35.1 1.0 CA A:CYS99 4.4 56.0 1.0 CG A:HIS149 4.5 40.2 1.0 C A:THR98 4.6 58.2 1.0 CD2 A:HIS149 4.7 44.9 1.0 CA A:CYS145 4.7 33.6 1.0 CA A:THR98 4.8 56.6 1.0 N A:CYS97 5.0 44.2 1.0

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


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 A Ketoamide Inhibitor Derivative of Boceprevir Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn902 b:43.3 occ:1.00 O C:HOH191 2.0 4.0 1.0 SG C:CYS99 2.0 44.3 1.0 SG C:CYS145 2.1 32.6 1.0 SG C:CYS97 2.2 38.8 1.0 CB C:CYS145 3.4 30.2 1.0 CB C:CYS99 3.4 47.8 1.0 CB C:CYS97 3.5 38.6 1.0 N C:CYS99 3.5 51.6 1.0 N C:THR98 3.7 44.9 1.0 CA C:CYS97 3.8 39.7 1.0 CA C:CYS99 4.0 50.5 1.0 CB C:HIS149 4.2 31.1 1.0 C C:CYS97 4.2 40.9 1.0 CB C:ALA147 4.4 30.4 1.0 N C:GLY100 4.6 55.4 1.0 C C:THR98 4.6 49.8 1.0 CG C:HIS149 4.6 35.0 1.0 C C:CYS99 4.6 53.2 1.0 CA C:CYS145 4.7 29.3 1.0 CA C:THR98 4.8 47.0 1.0 ND1 C:HIS149 4.8 39.5 1.0 N C:ALA147 4.9 33.7 1.0

F.Bennett, Y.Huang, S.Hendrata, R.Lovey, S.L.Bogen, W.Pan, Z.Guo, A.Prongay, K.X.Chen, A.Arasappan, S.Venkatraman, F.Velazquez, L.Nair, M.Sannigrahi, X.Tong, J.Pichardo, K.C.Cheng, V.M.Girijavallabhan, A.K.Saksena, F.G.Njoroge. The Introduction of P4 Substituted 1-Methylcyclohexyl Groups Into Boceprevir: A Change in Direction in the Search For A Second Generation Hcv NS3 Protease Inhibitor. Bioorg.Med.Chem.Lett. V. 20 2617 2010.
ISSN: ISSN 0960-894X
PubMed: 20303756
DOI: 10.1016/J.BMCL.2010.02.063