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Zinc in PDB 2f9u: Hcv NS3 Protease Domain with NS4A Peptide and A Ketoamide Inhibitor with A P2 Norborane

Protein crystallography data

The structure of Hcv NS3 Protease Domain with NS4A Peptide and A Ketoamide Inhibitor with A P2 Norborane, PDB code: 2f9u was solved by S.Venkatraman, F.G.Njoroge, W.Wu, V.Girijavallabhan, A.J.Prongay, N.Butkiewicz, J.Pichardo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.60
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 225.040, 225.040, 75.440, 90.00, 90.00, 120.00
R / Rfree (%) 19.4 / 28.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Hcv NS3 Protease Domain with NS4A Peptide and A Ketoamide Inhibitor with A P2 Norborane (pdb code 2f9u). 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 Domain with NS4A Peptide and A Ketoamide Inhibitor with A P2 Norborane, PDB code: 2f9u:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 2f9u

Go back to Zinc Binding Sites List in 2f9u
Zinc binding site 1 out of 2 in the Hcv NS3 Protease Domain with NS4A Peptide and A Ketoamide Inhibitor with A P2 Norborane


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 Domain with NS4A Peptide and A Ketoamide Inhibitor with A P2 Norborane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn901

b:43.1
occ:1.00
O A:HOH1013 1.5 27.2 1.0
SG A:CYS97 2.1 31.8 1.0
SG A:CYS99 2.3 61.5 1.0
SG A:CYS145 2.3 46.3 1.0
CB A:CYS97 3.4 42.1 1.0
CB A:CYS99 3.6 58.6 1.0
CB A:CYS145 3.6 37.6 1.0
CA A:CYS97 3.8 47.3 1.0
N A:THR98 3.9 59.4 1.0
CB A:HIS149 4.0 35.2 1.0
N A:CYS99 4.1 59.0 1.0
C A:CYS97 4.2 54.4 1.0
OG A:SER101 4.4 69.0 1.0
CA A:CYS99 4.4 59.4 1.0
C A:THR98 4.4 61.8 1.0
CG A:HIS149 4.5 40.2 1.0
CB A:ALA147 4.5 34.1 1.0
O A:THR98 4.8 62.7 1.0
CA A:THR98 4.8 59.8 1.0
ND1 A:HIS149 5.0 42.6 1.0
CA A:CYS145 5.0 36.4 1.0

Zinc binding site 2 out of 2 in 2f9u

Go back to Zinc Binding Sites List in 2f9u
Zinc binding site 2 out of 2 in the Hcv NS3 Protease Domain with NS4A Peptide and A Ketoamide Inhibitor with A P2 Norborane


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 Domain with NS4A Peptide and A Ketoamide Inhibitor with A P2 Norborane within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn901

b:39.3
occ:1.00
O C:HOH902 1.6 12.3 1.0
SG C:CYS97 2.0 24.7 1.0
SG C:CYS99 2.1 45.7 1.0
SG C:CYS145 2.1 36.8 1.0
CB C:CYS145 3.3 28.0 1.0
CB C:CYS97 3.4 31.2 1.0
CB C:CYS99 3.5 41.5 1.0
N C:CYS99 3.7 46.4 1.0
N C:THR98 3.9 44.2 1.0
CA C:CYS97 3.9 35.7 1.0
CA C:CYS99 4.2 44.1 1.0
CB C:HIS149 4.3 27.0 1.0
CB C:ALA147 4.3 23.1 1.0
C C:CYS97 4.4 39.8 1.0
CG C:HIS149 4.7 26.1 1.0
C C:THR98 4.7 47.6 1.0
CA C:CYS145 4.7 26.0 1.0
ND1 C:HIS149 4.8 30.0 1.0
C C:CYS99 4.8 43.4 1.0
N C:ALA147 4.8 29.1 1.0
CA C:THR98 4.9 45.6 1.0
N C:GLY100 5.0 43.8 1.0
CB C:SER101 5.0 29.6 1.0

Reference:

S.Venkatraman, F.G.Njoroge, W.Wu, V.Girijavallabhan, A.J.Prongay, N.Butkiewicz, J.Pichardo. Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived From 2-Aza-Bicyclo[2.2.1]Heptane-3-Carboxylic Acid. Bioorg.Med.Chem.Lett. V. 16 1628 2006.
ISSN: ISSN 0960-894X
PubMed: 16413182
DOI: 10.1016/J.BMCL.2005.12.046
Page generated: Wed Dec 16 03:27:55 2020

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