Zinc in PDB 2xcn: 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: 2xcn 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)	70.71 / 3.02
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	231.370, 231.370, 75.667, 90.00, 90.00, 120.00
R / Rfree (%)	18.412 / 23.879

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 2xcn). 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: 2xcn:
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:Zn1183 b:54.5 occ:1.00 O A:HOH2024 2.1 19.7 1.0 SG A:CYS97 2.3 48.7 1.0 SG A:CYS145 2.3 49.8 1.0 SG A:CYS99 2.4 64.1 1.0 CB A:CYS99 3.2 63.4 1.0 N A:CYS99 3.2 62.2 1.0 CB A:CYS97 3.3 53.5 1.0 CB A:CYS145 3.4 49.7 1.0 N A:THR98 3.5 57.0 1.0 CA A:CYS97 3.6 53.9 1.0 CA A:CYS99 3.8 62.9 1.0 C A:CYS97 4.0 54.9 1.0 CB A:ALA147 4.2 51.6 1.0 CB A:HIS149 4.3 49.2 1.0 C A:THR98 4.3 60.7 1.0 N A:GLY100 4.4 62.7 1.0 CA A:THR98 4.5 58.5 1.0 C A:CYS99 4.5 62.4 1.0 CG A:HIS149 4.7 54.0 1.0 CA A:CYS145 4.8 49.4 1.0 N A:CYS97 5.0 53.7 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:Zn1182 b:54.1 occ:1.00 O B:HOH2021 2.3 21.8 1.0 SG B:CYS145 2.3 51.6 1.0 SG B:CYS99 2.3 61.8 1.0 SG B:CYS97 2.3 57.3 1.0 CB B:CYS145 3.2 52.0 1.0 CB B:CYS97 3.3 59.7 1.0 CB B:CYS99 3.3 63.4 1.0 N B:CYS99 3.4 64.2 1.0 N B:THR98 3.6 61.9 1.0 CA B:CYS97 3.7 60.6 1.0 CA B:CYS99 3.9 64.3 1.0 C B:CYS97 4.0 60.9 1.0 CB B:HIS149 4.2 55.2 1.0 CB B:ALA147 4.3 54.6 1.0 N B:GLY100 4.4 66.6 1.0 C B:THR98 4.5 63.5 1.0 C B:CYS99 4.6 65.8 1.0 CA B:THR98 4.6 62.5 1.0 CA B:CYS145 4.7 52.1 1.0 ND1 B:HIS149 4.7 56.6 1.0 CG B:HIS149 4.7 56.0 1.0 CE1 A:TYR105 4.8 59.2 1.0 OH A:TYR105 4.9 61.7 1.0 CG A:PRO115 4.9 57.9 1.0 N B:ALA147 4.9 55.5 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