Zinc in PDB 1n1l: Crystal Structure of Hcv NS3 Protease Domain:NS4A Peptide Complex with Covalently Bound Inhibitor (GW472467X)

The structure of Crystal Structure of Hcv NS3 Protease Domain:NS4A Peptide Complex with Covalently Bound Inhibitor (GW472467X), PDB code: 1n1l was solved by D.M.Andrews, H.Chaignot, B.A.Coomber, A.C.Good, S.L.Hind, P.S.Jones, G.Mill, J.E.Robinson, T.Skarzynski, M.J.Slater, D.O.N.Somers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.60
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	225.450, 225.450, 75.890, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 22

The binding sites of Zinc atom in the Crystal Structure of Hcv NS3 Protease Domain:NS4A Peptide Complex with Covalently Bound Inhibitor (GW472467X) (pdb code 1n1l). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Hcv NS3 Protease Domain:NS4A Peptide Complex with Covalently Bound Inhibitor (GW472467X), PDB code: 1n1l:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Hcv NS3 Protease Domain:NS4A Peptide Complex with Covalently Bound Inhibitor (GW472467X)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Hcv NS3 Protease Domain:NS4A Peptide Complex with Covalently Bound Inhibitor (GW472467X) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn300 b:49.6 occ:1.00 O A:HOH307 2.2 17.4 1.0 SG A:CYS97 2.3 39.0 1.0 SG A:CYS99 2.4 56.7 1.0 SG A:CYS145 2.4 45.3 1.0 CB A:CYS145 3.2 40.0 1.0 CB A:CYS99 3.3 54.3 1.0 CB A:CYS97 3.4 48.4 1.0 N A:CYS99 3.6 55.7 1.0 CA A:CYS97 3.8 48.7 1.0 N A:THR98 3.8 53.6 1.0 CA A:CYS99 4.0 54.5 1.0 C A:CYS97 4.2 51.1 1.0 CB A:HIS149 4.3 39.2 1.0 ND1 A:HIS149 4.5 57.9 1.0 C A:THR98 4.6 56.7 1.0 CA A:CYS145 4.7 40.7 1.0 CB A:ALA147 4.7 34.6 1.0 C A:CYS99 4.8 53.4 1.0 CG A:HIS149 4.8 46.7 1.0 CA A:THR98 4.8 55.1 1.0 N A:GLY100 4.8 52.6 1.0 N A:ALA147 5.0 37.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Hcv NS3 Protease Domain:NS4A Peptide Complex with Covalently Bound Inhibitor (GW472467X)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Hcv NS3 Protease Domain:NS4A Peptide Complex with Covalently Bound Inhibitor (GW472467X) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn300 b:42.8 occ:1.00 SG B:CYS145 2.3 34.2 1.0 O B:HOH304 2.3 9.7 1.0 SG B:CYS97 2.4 39.0 1.0 SG B:CYS99 2.4 46.0 1.0 CB B:CYS145 3.2 34.9 1.0 CB B:CYS99 3.3 47.2 1.0 N B:CYS99 3.5 48.7 1.0 CB B:CYS97 3.5 40.3 1.0 CA B:CYS97 3.8 41.7 1.0 N B:THR98 3.9 42.4 1.0 CA B:CYS99 3.9 48.7 1.0 C B:CYS97 4.3 41.9 1.0 CB B:HIS149 4.3 33.7 1.0 CB B:ALA147 4.4 36.7 1.0 C B:THR98 4.6 47.3 1.0 CA B:CYS145 4.6 33.4 1.0 C B:CYS99 4.6 49.4 1.0 CG B:HIS149 4.8 33.1 1.0 N B:GLY100 4.8 50.6 1.0 CA B:THR98 4.9 44.5 1.0 N B:ALA147 4.9 38.5 1.0 ND1 B:HIS149 4.9 36.4 1.0 CD B:PRO146 5.0 38.5 1.0

D.M.Andrews, H.Chaignot, B.A.Coomber, A.C.Good, S.L.Hind, M.R.Johnson, P.S.Jones, G.Mill, J.E.Robinson, T.Skarzynski, M.J.Slater, D.O.N.Somers. Pyrrolidine-5,5-Trans-Lactams. 2. the Use of X-Ray Crystal Structure Data in the Optimisation of P3 and P4 Substituents Org.Lett. V. 4 4479 2002.
ISSN: ISSN 1523-7060
PubMed: 12465917
DOI: 10.1021/OL027014P