Zinc in PDB 2a4g: Hepatitis C Protease NS3-4A Serine Protease with Ketoamide Inhibitor SCH225724 Bound

The structure of Hepatitis C Protease NS3-4A Serine Protease with Ketoamide Inhibitor SCH225724 Bound, PDB code: 2a4g was solved by A.Arasappan, F.G.Njoroge, T.Y.Chan, F.Bennett, S.L.Bogen, K.Chen, H.Gu, L.Hong, E.Jao, Y.T.Liu, R.G.Lovey, T.Parekh, R.E.Pike, P.Pinto, B.Santhanam, S.Venkatraman, H.Vaccaro, H.Wang, X.Yang, Z.Zhu, B.Mckittrick, A.K.Saksena, V.Girijavallabhan, J.Pichardo, N.Butkiewicz, R.Ingram, B.Malcolm, A.J.Prongay, N.Yao, B.Marten, V.Madison, S.Kemp, O.Levy, M.Lim-Wilby, S.Tamura, A.K.Ganguly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.50
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	224.392, 224.392, 75.334, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 26.5

The binding sites of Zinc atom in the Hepatitis C Protease NS3-4A Serine Protease with Ketoamide Inhibitor SCH225724 Bound (pdb code 2a4g). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Hepatitis C Protease NS3-4A Serine Protease with Ketoamide Inhibitor SCH225724 Bound, PDB code: 2a4g:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Hepatitis C Protease NS3-4A Serine Protease with Ketoamide Inhibitor SCH225724 Bound


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hepatitis C Protease NS3-4A Serine Protease with Ketoamide Inhibitor SCH225724 Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:62.7 occ:1.00 O A:HOH440 1.7 45.1 1.0 SG A:CYS97 2.4 66.9 1.0 SG A:CYS145 2.4 49.0 1.0 SG A:CYS99 2.8 91.6 1.0 CB A:CYS145 3.2 38.9 1.0 O A:CYS99 3.3 90.8 1.0 CB A:CYS97 3.6 65.8 1.0 N A:THR98 3.8 75.8 1.0 N A:CYS99 3.8 86.1 1.0 CA A:CYS97 3.9 64.8 1.0 OG A:SER101 4.0 93.4 1.0 CB A:CYS99 4.0 90.0 1.0 CB A:HIS149 4.0 41.4 1.0 OG1 A:THR98 4.1 86.9 1.0 C A:CYS99 4.2 89.3 1.0 C A:CYS97 4.2 70.0 1.0 CA A:CYS99 4.2 88.5 1.0 CG A:HIS149 4.4 48.6 1.0 CB A:ALA147 4.4 45.1 1.0 CD2 A:HIS149 4.5 54.9 1.0 C A:THR98 4.5 83.7 1.0 CA A:THR98 4.7 81.6 1.0 CA A:CYS145 4.7 36.5 1.0 CB A:SER101 5.0 89.8 1.0

Zinc binding site 2 out of 2 in the Hepatitis C Protease NS3-4A Serine Protease with Ketoamide Inhibitor SCH225724 Bound


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hepatitis C Protease NS3-4A Serine Protease with Ketoamide Inhibitor SCH225724 Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn302 b:43.1 occ:1.00 SG C:CYS97 2.2 38.7 1.0 SG C:CYS145 2.2 33.7 1.0 O C:HOH303 2.3 15.7 1.0 SG C:CYS99 2.3 45.8 1.0 CB C:CYS145 3.4 34.0 1.0 CB C:CYS99 3.5 45.4 1.0 CB C:CYS97 3.5 41.0 1.0 N C:CYS99 3.7 48.3 1.0 N C:THR98 3.9 47.6 1.0 CA C:CYS97 3.9 42.9 1.0 CA C:CYS99 4.1 47.4 1.0 CB C:ALA147 4.3 31.3 1.0 CB C:HIS149 4.3 32.6 1.0 C C:CYS97 4.4 44.5 1.0 C C:CYS99 4.7 47.8 1.0 C C:THR98 4.7 48.2 1.0 CA C:CYS145 4.8 32.9 1.0 CG C:HIS149 4.8 33.4 1.0 N C:GLY100 4.8 48.0 1.0 N C:ALA147 4.8 34.2 1.0 ND1 C:HIS149 4.9 34.3 1.0 CA C:THR98 4.9 48.8 1.0

A.Arasappan, F.G.Njoroge, T.Y.Chan, F.Bennett, S.L.Bogen, K.Chen, H.Gu, L.Hong, E.Jao, Y.T.Liu, R.G.Lovey, T.Parekh, R.E.Pike, P.Pinto, B.Santhanam, S.Venkatraman, H.Vaccaro, H.Wang, X.Yang, Z.Zhu, B.Mckittrick, A.K.Saksena, V.Girijavallabhan, J.Pichardo, N.Butkiewicz, R.Ingram, B.Malcolm, A.J.Prongay, N.Yao, B.Marten, V.Madison, S.Kemp, O.Levy, M.Lim-Wilby, S.Tamura, A.K.Ganguly. Hepatitis C Virus NS3-4A Serine Protease Inhibitors. Sar of P2' Moiety with Improved Potency. Bioorg.Med.Chem.Lett. V. 15 4180 2005.
ISSN: ISSN 0960-894X
PubMed: 16087332
DOI: 10.1016/J.BMCL.2005.06.091