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Zinc in PDB 2a4q: Hcv NS3 Protease with NS4A Peptide and A Covalently Bound Macrocyclic Ketoamide Compound.

Protein crystallography data

The structure of Hcv NS3 Protease with NS4A Peptide and A Covalently Bound Macrocyclic Ketoamide Compound., PDB code: 2a4q was solved by K.X.Chen, F.G.Njoroge, A.Prongay, J.Pichardo, V.Madison, V.Girijavallabhan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.45
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 224.923, 224.923, 75.317, 90.00, 90.00, 120.00
R / Rfree (%) 19.1 / 27.4

Zinc Binding Sites:

The binding sites of Zinc atom in the Hcv NS3 Protease with NS4A Peptide and A Covalently Bound Macrocyclic Ketoamide Compound. (pdb code 2a4q). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Hcv NS3 Protease with NS4A Peptide and A Covalently Bound Macrocyclic Ketoamide Compound., PDB code: 2a4q:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 2a4q

Go back to Zinc Binding Sites List in 2a4q
Zinc binding site 1 out of 2 in the Hcv NS3 Protease with NS4A Peptide and A Covalently Bound Macrocyclic Ketoamide Compound.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hcv NS3 Protease with NS4A Peptide and A Covalently Bound Macrocyclic Ketoamide Compound. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:64.0
occ:1.00
O A:HOH433 1.5 39.1 1.0
SG A:CYS97 2.2 47.0 1.0
SG A:CYS99 2.3 75.6 1.0
SG A:CYS145 2.4 41.2 1.0
CB A:CYS145 3.5 37.2 1.0
CB A:CYS97 3.5 53.8 1.0
CB A:CYS99 3.5 76.0 1.0
N A:THR98 3.8 66.6 1.0
CA A:CYS97 3.9 55.5 1.0
N A:CYS99 3.9 75.3 1.0
CB A:ALA147 4.2 33.8 1.0
CB A:HIS149 4.3 35.7 1.0
CA A:CYS99 4.3 74.8 1.0
C A:CYS97 4.3 62.1 1.0
C A:THR98 4.4 74.3 1.0
CG A:HIS149 4.7 42.2 1.0
CA A:THR98 4.7 70.9 1.0
C A:CYS99 4.8 75.3 1.0
CA A:CYS145 4.9 37.4 1.0
O A:THR98 5.0 76.1 1.0
N A:ALA147 5.0 34.9 1.0

Zinc binding site 2 out of 2 in 2a4q

Go back to Zinc Binding Sites List in 2a4q
Zinc binding site 2 out of 2 in the Hcv NS3 Protease with NS4A Peptide and A Covalently Bound Macrocyclic Ketoamide Compound.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hcv NS3 Protease with NS4A Peptide and A Covalently Bound Macrocyclic Ketoamide Compound. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn302

b:37.8
occ:1.00
O C:HOH303 2.0 9.4 1.0
SG C:CYS145 2.0 34.5 1.0
SG C:CYS97 2.1 34.7 1.0
SG C:CYS99 2.1 39.5 1.0
CB C:CYS145 3.3 32.2 1.0
CB C:CYS99 3.4 36.9 1.0
CB C:CYS97 3.4 36.1 1.0
N C:CYS99 3.6 43.9 1.0
N C:THR98 3.7 43.8 1.0
CA C:CYS97 3.8 39.0 1.0
CA C:CYS99 4.0 42.0 1.0
C C:CYS97 4.3 41.2 1.0
CB C:HIS149 4.3 24.8 1.0
CB C:ALA147 4.4 24.4 1.0
C C:THR98 4.6 44.7 1.0
CA C:CYS145 4.7 29.9 1.0
CG C:HIS149 4.7 26.8 1.0
C C:CYS99 4.7 42.9 1.0
CA C:THR98 4.8 43.4 1.0
N C:GLY100 4.8 42.1 1.0
N C:ALA147 4.8 30.7 1.0
ND1 C:HIS149 4.9 25.1 1.0

Reference:

K.X.Chen, F.G.Njoroge, A.Prongay, J.Pichardo, V.Madison, V.Girijavallabhan. Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (Hcv) NS3 Protease Bioorg.Med.Chem.Lett. V. 15 4475 2005.
ISSN: ISSN 0960-894X
PubMed: 16112859
DOI: 10.1016/J.BMCL.2005.07.033
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