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Chlorine in PDB 4a1v: Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E

Enzymatic activity of Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E

All present enzymatic activity of Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E:
3.4.21.98; 3.6.1.15; 3.6.4.13;

Protein crystallography data

The structure of Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E, PDB code: 4a1v 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) 80.47 / 2.20
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 92.920, 92.920, 82.770, 90.00, 90.00, 120.00
R / Rfree (%) 18.498 / 23.899

Other elements in 4a1v:

The structure of Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E also contains other interesting chemical elements:

Potassium (K) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E (pdb code 4a1v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E, PDB code: 4a1v:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4a1v

Go back to Chlorine Binding Sites List in 4a1v
Chlorine binding site 1 out of 3 in the Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1180

b:27.2
occ:1.00
 O A:HOH2019 3.2 34.3 1.0
O A:HOH2016 3.3 36.9 1.0
NH1 A:ARG11 3.5 21.3 1.0
N A:GLY12 3.5 22.2 1.0
CG A:ARG11 3.5 19.1 1.0
CB A:ARG11 3.6 18.8 1.0
CA A:GLY15 3.6 24.9 1.0
CA A:ARG11 3.7 18.8 1.0
CD A:ARG11 4.1 20.2 1.0
C A:ARG11 4.1 20.9 1.0
O A:GLY12 4.2 23.5 1.0
N A:GLY15 4.2 26.6 1.0
C A:GLY15 4.3 25.1 1.0
CZ A:ARG11 4.5 22.8 1.0
CA A:GLY12 4.5 22.7 1.0
N A:CYS16 4.6 25.5 1.0
O A:THR10 4.6 17.1 1.0
NE A:ARG11 4.7 19.3 1.0
C A:GLY12 4.7 24.9 1.0
N A:ARG11 4.9 18.5 1.0
O A:GLY15 5.0 24.0 1.0

Chlorine binding site 2 out of 3 in 4a1v

Go back to Chlorine Binding Sites List in 4a1v
Chlorine binding site 2 out of 3 in the Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1181

b:34.1
occ:1.00
 O B:HOH2004 3.2 22.0 1.0
CA B:GLY-14 3.3 27.0 1.0
N B:GLY-14 3.7 29.3 1.0
C B:GLY-14 4.1 26.1 1.0
O B:SER20 4.3 17.2 0.6
N B:SER-13 4.3 22.6 1.0
O B:LEU21 4.6 25.1 1.0
O B:HOH2005 4.6 27.1 1.0
O B:GLY-14 5.0 26.5 1.0

Chlorine binding site 3 out of 3 in 4a1v

Go back to Chlorine Binding Sites List in 4a1v
Chlorine binding site 3 out of 3 in the Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Co-Complex Structure of NS3-4A Protease with the Optimized Inhibitory Peptide CP5-46A-4D5E within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1182

b:22.4
occ:1.00
 NH1 B:ARG11 3.3 24.6 1.0
N B:GLY12 3.5 22.6 1.0
CA B:GLY15 3.6 24.4 1.0
O B:HOH2008 3.6 38.9 1.0
CB B:ARG11 3.7 21.6 1.0
CA B:ARG11 3.8 20.6 1.0
CG B:ARG11 3.8 23.1 1.0
C B:ARG11 4.2 21.3 1.0
C B:GLY15 4.2 24.6 1.0
N B:GLY15 4.2 25.3 1.0
CD B:ARG11 4.3 24.5 1.0
O B:GLY12 4.3 22.0 1.0
CZ B:ARG11 4.3 25.7 1.0
CA B:GLY12 4.5 23.1 1.0
N B:CYS16 4.6 24.4 1.0
O B:THR10 4.7 19.3 1.0
NE B:ARG11 4.7 25.1 1.0
O B:HOH2011 4.7 58.2 1.0
C B:GLY12 4.8 24.5 1.0
O B:GLY15 4.9 24.7 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: Sun Jul 21 08:49:29 2024

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