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Potassium in PDB 4a1t: Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data)

Enzymatic activity of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data)

All present enzymatic activity of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data):
3.4.21.98; 3.6.1.15; 3.6.4.13;

Protein crystallography data

The structure of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data), PDB code: 4a1t was solved by S.Schmelz, J.Kuegler, J.Collins, D.W.Heinz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.71 / 2.05
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 93.250, 93.250, 83.010, 90.00, 90.00, 120.00
R / Rfree (%) 19.5 / 24.5

Other elements in 4a1t:

The structure of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) also contains other interesting chemical elements:

Chlorine (Cl) 9 atoms
Zinc (Zn) 2 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) (pdb code 4a1t). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 4 binding sites of Potassium where determined in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data), PDB code: 4a1t:
Jump to Potassium binding site number: 1; 2; 3; 4;

Potassium binding site 1 out of 4 in 4a1t

Go back to Potassium Binding Sites List in 4a1t
Potassium binding site 1 out of 4 in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data)


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K1184

b:23.2
occ:1.00
 O C:HOH2006 3.0 35.3 1.0
O C:HOH2007 3.1 29.3 1.0
NE2 A:GLN9 3.4 12.6 1.0
N A:LEU13 3.5 16.6 1.0
CA A:GLY12 3.6 15.4 1.0
O A:HOH2022 3.8 20.4 1.0
C A:GLY12 4.0 16.0 1.0
CB A:LEU13 4.5 20.6 1.0
O A:ARG11 4.5 13.9 1.0
CA A:LEU13 4.5 19.1 1.0
O A:HOH2021 4.6 11.9 1.0
CD A:GLN9 4.6 12.7 1.0
N A:GLY12 4.7 13.9 1.0
O C:HOH2005 5.0 27.1 1.0

Potassium binding site 2 out of 4 in 4a1t

Go back to Potassium Binding Sites List in 4a1t
Potassium binding site 2 out of 4 in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data)


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K1180

b:18.5
occ:1.00
 O B:HOH2033 3.4 18.7 1.0
CG B:PRO70 3.5 14.5 1.0
CD B:PRO70 3.7 14.2 1.0
O A:HOH2092 4.6 40.2 1.0
O A:HOH2090 4.8 29.9 1.0
CB B:PRO70 5.0 14.7 1.0
N B:PRO70 5.0 14.9 1.0

Potassium binding site 3 out of 4 in 4a1t

Go back to Potassium Binding Sites List in 4a1t
Potassium binding site 3 out of 4 in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data)


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K1181

b:28.1
occ:1.00
 O B:HOH2056 2.7 18.5 1.0
N B:SER61 3.2 13.6 1.0
NZ B:LYS62 3.6 16.7 1.0
CA B:GLY60 3.9 13.5 1.0
CB B:SER61 4.0 13.6 1.0
C B:GLY60 4.0 13.8 1.0
CA B:SER61 4.0 13.2 1.0
O B:HOH2023 4.1 37.3 1.0
CG B:LYS62 4.1 15.1 1.0
OG B:SER61 4.2 15.3 1.0
N B:LYS62 4.2 13.1 1.0
O B:HOH2057 4.3 27.8 1.0
C B:SER61 4.5 12.8 1.0
O B:ALA59 4.5 12.6 1.0
CE B:LYS62 4.6 16.6 1.0
CD B:LYS62 4.9 15.5 1.0
N B:GLY60 4.9 12.8 1.0

Potassium binding site 4 out of 4 in 4a1t

Go back to Potassium Binding Sites List in 4a1t
Potassium binding site 4 out of 4 in the Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data)


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Co-Complex of the of NS3-4A Protease with the Inhibitory Peptide CP5- 46-A (in-House Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K1188

b:26.6
occ:1.00
 O B:HOH2008 3.4 13.6 1.0
CA B:GLY-14 3.5 19.1 1.0
O B:HOH2010 3.7 36.7 1.0
C B:GLY-14 4.2 18.0 1.0
N B:GLY-14 4.2 19.7 1.0
O B:SER20 4.2 16.1 0.4
O B:SER20 4.2 16.2 0.6
N B:SER-13 4.3 15.4 1.0
O B:LEU21 4.6 17.2 1.0
O B:GLY-14 5.0 18.2 1.0

Reference:

J.Kugler, S.Schmelz, J.Gentzsch, S.Haid, E.Pollmann, J.Van Den Heuvel, R.Franke, T.Pietschmann, D.W.Heinz, J.Collins. High Affinity Peptide Inhibitors of the Hepatitis C Virus NS3-4A Protease Refractory to Common Resistant Mutants. J.Biol.Chem. V. 287 39224 2012.
ISSN: ISSN 0021-9258
PubMed: 22965230
DOI: 10.1074/JBC.M112.393843
Page generated: Mon Aug 12 10:00:16 2024

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