Zinc in PDB 2xcf: Crystal Structure of Hcv NS3 Protease with A Boronate Inhibitor

The structure of Crystal Structure of Hcv NS3 Protease with A Boronate Inhibitor, PDB code: 2xcf was solved by X.Li, Y.-K.Zhang, Y.Liu, C.Z.Ding, Q.Li, Y.Zhou, J.J.Plattner, S.J.Baker, X.Qian, D.Fan, L.Liao, Z.-J.Ni, G.V.White, J.E.Mordaunt, L.X.Lazarides, M.J.Slater, R.L.Jarvest, P.Thommes, M.Ellis, C.M.Edge, J.A.Hubbard, P.Nassau, B.Mcdowell, T.J.Skarzynski, P.Rowland, D.O.Somers, W.M.Kazmierski, R.M.Grimes, L.L.Wright, G.K.Smith, W.Zou, J.Wright, L.E.Pennicott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.19 / 2.48
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	225.889, 225.889, 75.196, 90.00, 90.00, 120.00
R / Rfree (%)	19.4 / 22.6

The structure of Crystal Structure of Hcv NS3 Protease with A Boronate Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of Hcv NS3 Protease with A Boronate Inhibitor (pdb code 2xcf). 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 with A Boronate Inhibitor, PDB code: 2xcf:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Hcv NS3 Protease with A Boronate 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 with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn400 b:55.7 occ:1.00 O A:HOH2049 2.1 38.9 1.0 SG A:CYS97 2.3 52.1 1.0 SG A:CYS99 2.3 66.8 1.0 SG A:CYS145 2.4 49.2 1.0 CB A:CYS145 3.4 43.5 1.0 CB A:CYS97 3.4 57.6 1.0 CB A:CYS99 3.4 71.1 1.0 N A:CYS99 3.6 71.7 1.0 N A:THR98 4.0 65.8 1.0 CA A:CYS97 4.0 57.5 1.0 CA A:CYS99 4.1 71.8 1.0 ND1 A:HIS149 4.1 56.1 1.0 CB A:HIS149 4.3 43.6 1.0 C A:CYS97 4.4 61.5 1.0 CB A:ALA147 4.6 41.2 1.0 C A:THR98 4.6 71.3 1.0 CG A:HIS149 4.7 49.8 1.0 CA A:CYS145 4.8 43.8 1.0 CA A:THR98 4.9 69.5 1.0 N A:ALA147 5.0 43.0 1.0 C A:CYS99 5.0 73.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Hcv NS3 Protease with A Boronate 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 with A Boronate Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn400 b:40.9 occ:1.00 SG B:CYS145 2.3 37.1 1.0 O B:HOH2051 2.3 15.7 1.0 SG B:CYS97 2.3 39.9 1.0 SG B:CYS99 2.3 49.4 1.0 CB B:CYS145 3.2 35.8 1.0 CB B:CYS99 3.3 48.0 1.0 CB B:CYS97 3.4 40.3 1.0 N B:CYS99 3.6 47.9 1.0 CA B:CYS97 3.8 41.0 1.0 CA B:CYS99 4.0 48.8 1.0 N B:THR98 4.0 43.9 1.0 CB B:ALA147 4.3 33.9 1.0 C B:CYS97 4.3 42.5 1.0 CB B:HIS149 4.4 30.6 1.0 CA B:CYS145 4.6 35.3 1.0 C B:CYS99 4.6 49.7 1.0 C B:THR98 4.7 46.4 1.0 N B:GLY100 4.7 50.7 1.0 N B:ALA147 4.8 36.4 1.0 ND1 B:HIS149 4.9 37.0 1.0 CG B:HIS149 4.9 30.0 1.0 CA B:THR98 5.0 44.7 1.0 CD B:PRO146 5.0 38.6 1.0

X.Li, Y.-K.Zhang, Y.Liu, C.Z.Ding, Q.Li, Y.Zhou, J.J.Plattner, S.J.Baker, X.Qian, D.Fan, L.Liao, Z.-J.Ni, G.V.White, J.E.Mordaunt, L.X.Lazarides, M.J.Slater, R.L.Jarvest, C.M.Edge, J.A.Hubbard, P.Nassau, B.Mcdowell, T.J.Skarzynski, P.Thommes, M.Ellis, P.Rowland, D.O.Somers, W.M.Kazmierski, R.M.Grimes, L.L.Wright, G.K.Smith, W.Zou, J.Wright, L.E.Pennicott. Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates As Inhibitors of Hcv NS3 Protease. Bioorg.Med.Chem.Lett. V. 20 3550 2010.
ISSN: ISSN 0960-894X
PubMed: 20493689
DOI: 10.1016/J.BMCL.2010.04.129