Zinc in PDB 2gvf: Hcv NS3-4A Protease Domain Complexed with A Macrocyclic Ketoamide Inhibitor, SCH419021

The structure of Hcv NS3-4A Protease Domain Complexed with A Macrocyclic Ketoamide Inhibitor, SCH419021, PDB code: 2gvf was solved by A.Arasappan, F.G.Njoroge, K.X.Chen, S.Venkatraman, T.N.Parekh, H.Gu, J.Pichardo, N.Butkiewicz, A.Prongay, V.Madison, V.Girijavallabhan, 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 (°)	224.615, 224.615, 75.321, 90.00, 90.00, 120.00
R / Rfree (%)	20.4 / 27.6

The binding sites of Zinc atom in the Hcv NS3-4A Protease Domain Complexed with A Macrocyclic Ketoamide Inhibitor, SCH419021 (pdb code 2gvf). 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 Complexed with A Macrocyclic Ketoamide Inhibitor, SCH419021, PDB code: 2gvf:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Hcv NS3-4A Protease Domain Complexed with A Macrocyclic Ketoamide Inhibitor, SCH419021


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 Complexed with A Macrocyclic Ketoamide Inhibitor, SCH419021 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:70.4 occ:1.00 O A:HOH1013 1.5 34.5 1.0 SG A:CYS97 2.0 53.6 1.0 SG A:CYS145 2.3 53.9 1.0 SG A:CYS99 2.4 78.8 1.0 CB A:CYS145 3.3 46.3 1.0 CB A:CYS97 3.3 64.6 1.0 N A:THR98 3.6 75.4 1.0 CB A:CYS99 3.6 77.6 1.0 CA A:CYS97 3.7 64.6 1.0 N A:CYS99 3.9 78.6 1.0 C A:CYS97 4.0 70.9 1.0 CB A:HIS149 4.2 39.8 1.0 C A:THR98 4.3 80.3 1.0 OG A:SER101 4.3 79.5 1.0 CA A:CYS99 4.4 78.0 1.0 CD2 A:HIS149 4.4 51.1 1.0 CG A:HIS149 4.6 46.3 1.0 CA A:THR98 4.6 78.6 1.0 CB A:ALA147 4.6 40.1 1.0 CA A:CYS145 4.7 44.2 1.0 O A:THR98 4.9 82.5 1.0 C A:CYS99 4.9 79.0 1.0

Zinc binding site 2 out of 2 in the Hcv NS3-4A Protease Domain Complexed with A Macrocyclic Ketoamide Inhibitor, SCH419021


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 Complexed with A Macrocyclic Ketoamide Inhibitor, SCH419021 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn902 b:48.6 occ:1.00 SG C:CYS97 2.1 44.2 1.0 SG C:CYS145 2.1 43.1 1.0 SG C:CYS99 2.2 50.4 1.0 O C:HOH903 2.2 11.1 1.0 CB C:CYS145 3.4 43.0 1.0 CB C:CYS99 3.5 53.1 1.0 CB C:CYS97 3.5 43.1 1.0 N C:CYS99 3.6 53.2 1.0 N C:THR98 3.7 51.9 1.0 CA C:CYS97 3.9 45.8 1.0 CA C:CYS99 4.1 53.0 1.0 C C:CYS97 4.3 47.9 1.0 CB C:HIS149 4.4 32.7 1.0 CB C:ALA147 4.4 30.6 1.0 C C:THR98 4.5 54.1 1.0 CA C:THR98 4.7 53.3 1.0 CG C:HIS149 4.7 32.2 1.0 CA C:CYS145 4.8 41.2 1.0 N C:GLY100 4.8 56.3 1.0 C C:CYS99 4.8 54.7 1.0 ND1 C:HIS149 4.8 35.0 1.0 N C:ALA147 4.9 37.3 1.0

A.Arasappan, F.G.Njoroge, K.X.Chen, S.Venkatraman, T.N.Parekh, H.Gu, J.Pichardo, N.Butkiewicz, A.Prongay, V.Madison, V.Girijavallabhan. P2-P4 Macrocyclic Inhibitors of Hepatitis C Virus NS3-4A Serine Protease. Bioorg.Med.Chem.Lett. V. 16 3960 2006.
ISSN: ISSN 0960-894X
PubMed: 16730985
DOI: 10.1016/J.BMCL.2006.05.022