Zinc in PDB 3oyp: Hcv NS3/4A in Complex with Ligand 3

All present enzymatic activity of Hcv NS3/4A in Complex with Ligand 3:
3.4.21.98; 3.6.1.15; 3.6.4.13;

The structure of Hcv NS3/4A in Complex with Ligand 3, PDB code: 3oyp was solved by M.Hagel, D.Niu, T.St.Martin, M.P.Sheets, L.Qiao, H.Bernard, R.M.Karp, Z.Zhu, M.T.Labenski, P.C.Chaturvedi, M.Nacht, W.F.Westlin, R.C.Petter, J.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.65 / 2.76
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	94.401, 94.401, 83.129, 90.00, 90.00, 120.00
R / Rfree (%)	21.5 / 27.4

The structure of Hcv NS3/4A in Complex with Ligand 3 also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Zinc atom in the Hcv NS3/4A in Complex with Ligand 3 (pdb code 3oyp). 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 in Complex with Ligand 3, PDB code: 3oyp:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Hcv NS3/4A in Complex with Ligand 3


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 in Complex with Ligand 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:41.4 occ:1.00 O A:HOH305 2.0 41.2 1.0 SG A:CYS97 2.2 43.1 1.0 SG A:CYS145 2.7 32.0 1.0 SG A:CYS99 2.7 42.0 1.0 O A:CYS97 2.9 44.9 1.0 CB A:CYS145 3.1 32.4 1.0 C A:CYS97 3.2 43.8 1.0 CB A:CYS99 3.3 41.7 1.0 CB A:CYS97 3.4 43.1 1.0 CA A:CYS97 3.4 43.0 1.0 N A:CYS99 4.0 42.9 1.0 CA A:CYS99 4.2 42.2 1.0 N A:THR98 4.2 43.9 1.0 CB A:HIS149 4.2 37.1 1.0 OG A:SER147 4.3 32.9 1.0 C A:THR98 4.5 43.8 1.0 CA A:CYS145 4.6 33.5 1.0 N A:GLY100 4.7 40.1 1.0 CG A:HIS149 4.8 41.2 1.0 C A:CYS99 4.8 41.2 1.0 N A:CYS97 4.8 42.6 1.0 CA A:THR98 4.9 43.8 1.0 CD2 A:HIS149 5.0 43.6 1.0

Zinc binding site 2 out of 2 in the Hcv NS3/4A in Complex with Ligand 3


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 in Complex with Ligand 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn201 b:65.3 occ:1.00 SG B:CYS145 2.0 46.5 1.0 SG B:CYS99 2.1 47.0 1.0 SG B:CYS97 2.3 46.5 1.0 CB B:CYS145 2.7 45.3 1.0 CB B:CYS99 2.8 43.1 1.0 N B:CYS99 3.1 44.7 1.0 CB B:CYS97 3.2 45.0 1.0 CA B:CYS99 3.5 43.6 1.0 N B:THR98 3.5 44.4 1.0 CA B:CYS97 3.6 44.3 1.0 CB B:HIS149 3.9 45.4 1.0 C B:CYS97 3.9 44.2 1.0 C B:THR98 4.1 44.9 1.0 CA B:CYS145 4.2 45.4 1.0 OG B:SER147 4.4 49.2 1.0 ND1 B:HIS149 4.4 47.4 1.0 CA B:THR98 4.5 44.3 1.0 C B:CYS99 4.5 43.0 1.0 CG B:HIS149 4.5 47.4 1.0 N B:GLY100 4.5 42.6 1.0 C B:CYS145 4.9 46.5 1.0 O B:CYS97 5.0 44.0 1.0 N B:CYS97 5.0 44.4 1.0

M.Hagel, D.Niu, T.St.Martin, M.P.Sheets, L.Qiao, H.Bernard, R.M.Karp, Z.Zhu, M.T.Labenski, P.Chaturvedi, M.Nacht, W.F.Westlin, R.C.Petter, J.Singh. Selective Irreversible Inhibition of A Protease By Targeting A Noncatalytic Cysteine. Nat.Chem.Biol. V. 7 22 2011.
ISSN: ISSN 1552-4450
PubMed: 21113170
DOI: 10.1038/NCHEMBIO.492