Zinc in PDB 1rtl: Crystal Structure of Hcv NS3 Protease Domain: NS4A Peptide Complex with Covalently Bound Pyrrolidine-5,5-Translactam Inhibitor

The structure of Crystal Structure of Hcv NS3 Protease Domain: NS4A Peptide Complex with Covalently Bound Pyrrolidine-5,5-Translactam Inhibitor, PDB code: 1rtl was solved by T.Skarzynski, 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 / 2.75
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	224.082, 224.082, 75.694, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 23.4

The binding sites of Zinc atom in the Crystal Structure of Hcv NS3 Protease Domain: NS4A Peptide Complex with Covalently Bound Pyrrolidine-5,5-Translactam Inhibitor (pdb code 1rtl). 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 Pyrrolidine-5,5-Translactam Inhibitor, PDB code: 1rtl:
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 Pyrrolidine-5,5-Translactam Inhibitor


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 Pyrrolidine-5,5-Translactam Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:56.3 occ:1.00 O A:HOH307 2.2 24.0 1.0 SG A:CYS97 2.3 51.0 1.0 SG A:CYS99 2.4 58.9 1.0 SG A:CYS145 2.4 49.8 1.0 CB A:CYS145 3.3 46.0 1.0 CB A:CYS99 3.3 59.8 1.0 CB A:CYS97 3.4 55.6 1.0 N A:CYS99 3.4 61.4 1.0 N A:THR98 3.7 59.4 1.0 CA A:CYS97 3.7 54.6 1.0 CA A:CYS99 3.9 60.0 1.0 C A:CYS97 4.2 56.2 1.0 CB A:HIS149 4.2 44.0 1.0 ND1 A:HIS149 4.4 65.8 1.0 C A:THR98 4.5 63.3 1.0 CB A:ALA147 4.7 41.3 1.0 CG A:HIS149 4.7 53.1 1.0 C A:CYS99 4.7 59.1 1.0 CA A:THR98 4.7 61.1 1.0 CA A:CYS145 4.8 45.8 1.0 N A:GLY100 4.8 57.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Hcv NS3 Protease Domain: NS4A Peptide Complex with Covalently Bound Pyrrolidine-5,5-Translactam Inhibitor


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 Pyrrolidine-5,5-Translactam Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:43.8 occ:1.00 SG B:CYS145 2.3 39.5 1.0 SG B:CYS99 2.3 49.5 1.0 O B:HOH305 2.3 7.5 1.0 SG B:CYS97 2.3 39.2 1.0 CB B:CYS145 3.3 33.9 1.0 CB B:CYS99 3.4 52.2 1.0 CB B:CYS97 3.4 47.1 1.0 N B:CYS99 3.4 54.7 1.0 CA B:CYS97 3.8 47.2 1.0 N B:THR98 3.8 47.4 1.0 CA B:CYS99 3.9 53.9 1.0 C B:CYS97 4.2 46.9 1.0 CB B:HIS149 4.2 39.5 1.0 CB B:ALA147 4.4 42.9 1.0 C B:THR98 4.5 53.3 1.0 CA B:CYS145 4.7 33.8 1.0 C B:CYS99 4.7 54.5 1.0 N B:ALA147 4.8 41.8 1.0 CA B:THR98 4.8 49.6 1.0 CG B:HIS149 4.8 35.5 1.0 N B:GLY100 4.9 54.4 1.0 ND1 B:HIS149 4.9 44.5 1.0 OH A:TYR105 4.9 55.7 1.0 CD B:PRO146 4.9 40.2 1.0 CE2 A:TYR105 5.0 54.0 1.0

M.J.Slater, E.M.Amphlett, D.M.Andrews, P.Bamborough, S.J.Carey, M.R.Johnson, P.S.Jones, G.Mills, N.R.Parry, D.O.Somers, A.J.Stewart, T.Skarzynski. Pyrrolidine-5,5-Trans-Lactams. 4. Incorporation of A P3/P4 Urea Leads to Potent Intracellular Inhibitors of Hepatitis C Virus NS3/4A Protease Org.Lett. V. 5 4627 2003.
ISSN: ISSN 1523-7060
PubMed: 14627400
DOI: 10.1021/OL035826V