Magnesium in PDB 2xni: Protein-Ligand Complex of A Novel Macrocyclic Hcv NS3 Protease Inhibitor Derived From Amino Cyclic Boronates

The structure of Protein-Ligand Complex of A Novel Macrocyclic Hcv NS3 Protease Inhibitor Derived From Amino Cyclic Boronates, PDB code: 2xni was solved by X.Li, Y.-K.Zhang, Y.Liu, C.Z.Ding, Y.Zhou, Q.Li, J.J.Plattner, S.J.Baker, S.Zhang, W.M.Kazmierski, L.L.Wright, G.K.Smith, R.M.Grimes, R.M.Crosby, K.L.Creech, L.H.Carballo, M.J.Slater, R.L.Jarvest, P.Thommes, J.A.Hubbard, M.A.Convery, P.M.Nassau, W.Mcdowell, T.J.Skarzynski, X.Qian, D.Fan, L.Liao, Z.-J.Ni, L.E.Pennicott, W.Zou, J.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	117.04 / 3.30
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	233.289, 233.289, 78.067, 90.00, 90.00, 120.00
R / Rfree (%)	20.211 / 24.922

The structure of Protein-Ligand Complex of A Novel Macrocyclic Hcv NS3 Protease Inhibitor Derived From Amino Cyclic Boronates also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Protein-Ligand Complex of A Novel Macrocyclic Hcv NS3 Protease Inhibitor Derived From Amino Cyclic Boronates (pdb code 2xni). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Protein-Ligand Complex of A Novel Macrocyclic Hcv NS3 Protease Inhibitor Derived From Amino Cyclic Boronates, PDB code: 2xni:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Protein-Ligand Complex of A Novel Macrocyclic Hcv NS3 Protease Inhibitor Derived From Amino Cyclic Boronates


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Protein-Ligand Complex of A Novel Macrocyclic Hcv NS3 Protease Inhibitor Derived From Amino Cyclic Boronates within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1183 b:57.8 occ:1.00 O A:ALA111 2.2 58.6 1.0 O A:ALA5 2.2 56.9 1.0 C A:ALA5 3.3 56.2 1.0 C A:ALA111 3.4 58.5 1.0 CB A:ALA111 3.8 57.8 1.0 N A:ALA5 3.8 59.5 1.0 CA A:ALA5 4.0 57.9 1.0 CA A:ALA111 4.2 58.4 1.0 N A:TYR6 4.3 54.0 1.0 CB A:ALA5 4.3 58.3 1.0 N A:ASP112 4.4 58.4 1.0 CA A:ASP112 4.6 58.4 1.0 CA A:TYR6 4.6 52.3 1.0

Magnesium binding site 2 out of 2 in the Protein-Ligand Complex of A Novel Macrocyclic Hcv NS3 Protease Inhibitor Derived From Amino Cyclic Boronates


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Protein-Ligand Complex of A Novel Macrocyclic Hcv NS3 Protease Inhibitor Derived From Amino Cyclic Boronates within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1041 b:59.7 occ:1.00 O A:THR4 2.2 60.9 1.0 O C:GLY33 2.2 59.9 1.0 O C:LEU31 2.2 58.6 1.0 O A:HOH2003 2.6 19.9 1.0 OG1 A:THR4 3.0 62.2 1.0 C C:GLY33 3.0 59.7 1.0 N C:GLY33 3.0 57.4 1.0 C C:LEU31 3.2 56.5 1.0 C A:THR4 3.2 61.1 1.0 CA C:GLY33 3.3 58.4 1.0 O D:SER32 3.6 56.2 1.0 O C:VAL30 3.8 50.2 1.0 CA C:LEU31 3.9 54.9 1.0 CB A:THR4 3.9 62.1 1.0 CA A:THR4 4.0 61.8 1.0 C C:SER32 4.1 56.5 1.0 N A:THR4 4.1 62.5 1.0 N C:SER32 4.2 56.0 1.0 N A:ALA5 4.2 59.5 1.0 N C:LYS34 4.3 61.1 1.0 CA A:ALA5 4.4 57.9 1.0 C D:SER32 4.5 56.0 1.0 CA C:SER32 4.5 56.0 1.0 C C:VAL30 4.6 50.8 1.0 N C:LEU31 4.7 52.6 1.0 CA D:SER32 4.9 56.7 1.0 CA C:LYS34 4.9 62.9 1.0

X.Li, Y.Zhang, Y.Liu, C.Z.Ding, Y.Zhou, Q.Li, J.J.Plattner, S.J.Baker, S.Zhang, W.M.Kazmierski, L.L.Wright, G.K.Smith, R.M.Grimes, R.M.Crosby, K.L.Creech, L.H.Carballo, M.J.Slater, R.L.Jarvest, P.Thommes, J.A.Hubbard, M.A.Convery, P.M.Nassau, W.Mcdowell, T.J.Skarzynski, X.Qian, D.Fan, L.Liao, Z.-J.Ni, L.E.Pennicott, W.Zou, J.Wright. Novel Macrocyclic Hcv NS3 Protease Inhibitors Derived From Alpha-Amino Cyclic Boronates. Bioorg.Med.Chem.Lett. V. 20 5695 2010.
ISSN: ISSN 0960-894X
PubMed: 20801653
DOI: 10.1016/J.BMCL.2010.08.022