Magnesium 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:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Hcv NS3 Protease with A Boronate Inhibitor, PDB code: 2xcf:
Jump to Magnesium binding site number: 1; 2;

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg1181 b:35.8 occ:1.00 O A:ALA5 2.2 32.3 1.0 O A:ALA111 2.2 35.5 1.0 O A:HOH2003 2.3 25.8 1.0 O A:HOH2035 2.3 32.9 1.0 O A:HOH2002 2.8 44.8 1.0 C A:ALA5 3.3 30.5 1.0 C A:ALA111 3.4 33.6 1.0 CB A:ALA111 3.8 32.9 1.0 CA A:ALA5 4.0 29.5 1.0 N A:ALA5 4.0 30.8 1.0 CB A:ALA5 4.2 26.8 1.0 CA A:ALA111 4.2 33.2 1.0 N A:ASP112 4.3 32.6 1.0 N A:TYR6 4.4 30.3 1.0 CA A:ASP112 4.4 34.8 1.0 CA A:TYR6 4.6 30.4 1.0 OD1 A:ASP112 4.6 43.0 1.0 O A:HOH2036 4.7 20.4 1.0 O D:HOH2006 4.7 28.3 1.0 O B:HOH2049 4.8 31.2 1.0

Magnesium 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 Magnesium with other atoms in the Mg 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 C:Mg1041 b:30.8 occ:1.00 O C:LEU31 2.2 30.3 1.0 O A:THR4 2.2 32.7 1.0 O C:GLY33 2.2 30.1 1.0 O C:HOH2002 2.3 25.7 1.0 O C:HOH2001 2.4 19.5 1.0 OG1 A:THR4 2.7 34.7 1.0 C C:LEU31 3.1 29.8 1.0 C A:THR4 3.2 32.9 1.0 C C:GLY33 3.3 31.0 1.0 N C:GLY33 3.4 32.9 1.0 N A:THR4 3.7 32.4 1.0 CA A:THR4 3.8 32.6 1.0 CB A:THR4 3.8 33.3 1.0 CA C:GLY33 3.9 32.2 1.0 CA C:LEU31 3.9 29.5 1.0 N C:SER32 3.9 30.4 1.0 C C:SER32 3.9 32.1 1.0 O D:SER32 4.1 30.9 1.0 CA C:SER32 4.2 31.7 1.0 N A:ALA5 4.2 30.8 1.0 O C:VAL30 4.4 31.6 1.0 N C:LYS34 4.5 30.8 1.0 O C:HOH2003 4.6 52.6 1.0 O C:SER32 4.8 33.3 1.0 CA A:ALA5 4.8 29.5 1.0 C D:SER32 4.8 30.0 1.0 CA D:SER32 4.9 29.4 1.0 N C:LEU31 4.9 29.8 1.0 CB C:LEU31 4.9 27.7 1.0 C A:ILE3 4.9 31.7 1.0 O A:PRO2 5.0 31.5 1.0 CA C:LYS34 5.0 33.8 1.0 CG2 A:THR4 5.0 29.6 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