Bromine 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:

Zinc

(Zn)

2 atoms

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine where determined in the Hcv NS3/4A in Complex with Ligand 3, PDB code: 3oyp:
Jump to Bromine binding site number: 1; 2;

Bromine 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 Bromine with other atoms in the Br binding site number 1 of Hcv NS3/4A in Complex with Ligand 3 within 5.0Å range: probe atom residue distance (Å) B Occ E:Br3 b:45.6 occ:0.60 BR1 E:0Y83 0.0 45.6 0.6 C7 E:0Y83 1.9 41.2 1.0 C9 E:0Y83 2.8 40.5 1.0 C8 E:0Y83 2.8 40.8 1.0 NE A:ARG155 3.7 30.9 1.0 CB A:ALA156 3.9 32.2 1.0 CD A:ARG155 4.0 30.2 1.0 CG A:ARG155 4.0 29.1 1.0 C10 E:0Y83 4.1 41.6 1.0 C6 E:0Y83 4.1 40.6 1.0 CZ A:ARG155 4.5 27.9 1.0 C5 E:0Y83 4.6 40.9 1.0 OD2 A:ASP168 4.7 44.8 1.0 CG A:ASP168 4.7 38.5 1.0 OD1 A:ASP168 4.9 42.5 1.0 NH2 A:ARG155 4.9 27.4 1.0

Bromine 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 Bromine with other atoms in the Br binding site number 2 of Hcv NS3/4A in Complex with Ligand 3 within 5.0Å range: probe atom residue distance (Å) B Occ F:Br3 b:49.0 occ:0.60 BR1 F:0Y83 0.0 49.0 0.6 C7 F:0Y83 1.9 44.8 1.0 C8 F:0Y83 2.8 44.4 1.0 C9 F:0Y83 2.8 44.3 1.0 CD B:ARG155 3.5 31.3 1.0 NH1 B:ARG155 3.6 34.2 1.0 CB B:ALA156 4.0 29.8 1.0 C10 F:0Y83 4.1 44.7 1.0 C6 F:0Y83 4.1 44.7 1.0 CG B:ARG155 4.2 31.4 1.0 OD1 B:ASP168 4.3 47.7 1.0 NE B:ARG155 4.3 33.3 1.0 CZ B:ARG155 4.3 31.2 1.0 CG B:ASP168 4.5 40.7 1.0 C5 F:0Y83 4.7 42.8 1.0 OD2 B:ASP168 4.7 42.8 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