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

Protein crystallography data

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

Other elements in 2xni:

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

Magnesium Binding Sites:

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 2xni

Go back to Magnesium Binding Sites List in 2xni
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 2xni

Go back to Magnesium Binding Sites List in 2xni
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

Reference:

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
Page generated: Mon Dec 14 07:47:04 2020

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