Zinc in PDB 1a1r: Hcv NS3 Protease Domain:NS4A Peptide Complex

The structure of Hcv NS3 Protease Domain:NS4A Peptide Complex, PDB code: 1a1r was solved by J.L.Kim, K.A.Morgenstern, C.Lin, T.Fox, M.D.Dwyer, J.A.Landro, S.P.Chambers, W.Markland, C.A.Lepre, E.T.O'malley, S.L.Harbeson, C.M.Rice, M.A.Murcko, P.R.Caron, J.A.Thomson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 2.50
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	225.000, 225.000, 75.450, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 26.1

The binding sites of Zinc atom in the Hcv NS3 Protease Domain:NS4A Peptide Complex (pdb code 1a1r). 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 Protease Domain:NS4A Peptide Complex, PDB code: 1a1r:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Hcv NS3 Protease Domain:NS4A Peptide Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hcv NS3 Protease Domain:NS4A Peptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn901 b:31.2 occ:1.00 H2 A:HOH921 2.0 0.0 1.0 SG A:CYS171 2.3 26.4 1.0 SG A:CYS123 2.3 25.0 1.0 SG A:CYS125 2.3 37.8 1.0 O A:HOH921 2.3 8.1 1.0 H A:CYS125 2.9 0.0 1.0 H1 A:HOH921 3.1 0.0 1.0 H A:THR124 3.1 0.0 1.0 CB A:CYS171 3.3 22.3 1.0 CB A:CYS125 3.5 36.9 1.0 CB A:CYS123 3.5 29.7 1.0 N A:CYS125 3.7 37.6 1.0 CA A:CYS123 3.9 30.6 1.0 N A:THR124 3.9 34.6 1.0 H A:THR173 3.9 0.0 1.0 HD1 A:HIS175 4.1 0.0 1.0 CA A:CYS125 4.1 35.4 1.0 H A:SER127 4.2 0.0 1.0 CB A:THR173 4.3 19.7 1.0 CB A:HIS175 4.3 20.1 1.0 C A:CYS123 4.4 32.6 1.0 ND1 A:HIS175 4.5 23.0 1.0 H A:HIS175 4.5 0.0 1.0 H A:GLY126 4.6 0.0 1.0 CG A:HIS175 4.6 21.6 1.0 CA A:CYS171 4.7 22.4 1.0 C A:THR124 4.8 37.7 1.0 N A:THR173 4.8 23.2 1.0 C A:CYS125 4.8 34.5 1.0 N A:GLY126 4.9 34.3 1.0 CA A:THR124 5.0 36.0 1.0

Zinc binding site 2 out of 2 in the Hcv NS3 Protease Domain:NS4A Peptide Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hcv NS3 Protease Domain:NS4A Peptide Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn902 b:33.2 occ:1.00 SG B:CYS123 2.2 23.3 1.0 O B:HOH912 2.3 11.8 1.0 SG B:CYS125 2.4 37.7 1.0 SG B:CYS171 2.5 32.4 1.0 H B:THR124 3.0 0.0 1.0 H2 B:HOH912 3.0 0.0 1.0 H1 B:HOH912 3.0 0.0 1.0 CB B:CYS171 3.3 29.4 1.0 CB B:CYS125 3.4 34.9 1.0 CB B:CYS123 3.4 26.3 1.0 H B:CYS125 3.6 0.0 1.0 N B:THR124 3.7 31.0 1.0 CA B:CYS123 3.8 26.3 1.0 N B:CYS125 3.8 34.2 1.0 H B:THR173 4.1 0.0 1.0 C B:CYS123 4.1 28.8 1.0 CA B:CYS125 4.2 33.4 1.0 H B:SER127 4.2 0.0 1.0 CB B:HIS175 4.3 28.8 1.0 C B:THR124 4.4 33.9 1.0 H B:GLY126 4.6 0.0 1.0 H B:HIS175 4.7 0.0 1.0 CA B:THR124 4.7 31.7 1.0 CB B:THR173 4.7 26.1 1.0 CA B:CYS171 4.8 28.4 1.0 CG B:HIS175 4.8 30.3 1.0 C B:CYS125 4.9 33.1 1.0 N B:GLY126 5.0 32.2 1.0 CB B:SER127 5.0 31.0 1.0

J.L.Kim, K.A.Morgenstern, C.Lin, T.Fox, M.D.Dwyer, J.A.Landro, S.P.Chambers, W.Markland, C.A.Lepre, E.T.O'malley, S.L.Harbeson, C.M.Rice, M.A.Murcko, P.R.Caron, J.A.Thomson. Crystal Structure of the Hepatitis C Virus NS3 Protease Domain Complexed with A Synthetic NS4A Cofactor Peptide. Cell(Cambridge,Mass.) V. 87 343 1996.
ISSN: ISSN 0092-8674
PubMed: 8861917
DOI: 10.1016/S0092-8674(00)81351-3