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Chlorine 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:

Potassium (K) 4 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 9 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 4a1t

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Chlorine binding site 1 out of 9 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 Chlorine with other atoms in the Cl 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:Cl1185

b:43.4
occ:1.00
 NH2 A:ARG26 2.9 29.6 1.0
NE A:ARG26 3.3 28.4 1.0
CZ A:ARG26 3.5 28.4 1.0
CD A:ARG24 3.9 24.0 1.0
NH1 A:ARG24 3.9 21.9 1.0
NE A:ARG24 4.1 24.0 1.0
CZ A:ARG24 4.1 24.0 1.0
CG A:ARG24 4.4 22.6 1.0
CD A:ARG26 4.6 26.6 1.0
NH1 A:ARG26 4.9 28.7 1.0
NH2 A:ARG24 4.9 24.2 1.0
CG A:ARG26 5.0 25.4 1.0

Chlorine binding site 2 out of 9 in 4a1t

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Chlorine binding site 2 out of 9 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 Chlorine with other atoms in the Cl 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
A:Cl1186

b:12.2
occ:1.00
 NH1 A:ARG11 3.2 14.5 1.0
N A:GLY12 3.4 13.9 1.0
O A:HOH2025 3.4 18.8 1.0
CG A:ARG11 3.6 13.8 1.0
CB A:ARG11 3.6 13.3 1.0
CA A:GLY15 3.6 19.3 1.0
CA A:ARG11 3.6 13.6 1.0
CD A:ARG11 4.0 15.1 1.0
C A:ARG11 4.0 14.0 1.0
C A:GLY15 4.2 18.9 1.0
O A:GLY12 4.2 15.4 1.0
N A:GLY15 4.2 20.1 1.0
CZ A:ARG11 4.3 16.5 1.0
CA A:GLY12 4.3 15.4 1.0
N A:CYS16 4.5 20.0 1.0
O A:THR10 4.5 12.0 1.0
NE A:ARG11 4.6 15.6 1.0
C A:GLY12 4.7 16.0 1.0
O A:GLY15 4.8 18.8 1.0
N A:ARG11 4.9 12.8 1.0

Chlorine binding site 3 out of 9 in 4a1t

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Chlorine binding site 3 out of 9 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 Chlorine with other atoms in the Cl 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
A:Cl1187

b:23.4
occ:1.00
 N A:SER61 3.0 14.9 1.0
O A:HOH2045 3.2 22.9 1.0
CA A:GLY60 3.7 14.7 1.0
NZ A:LYS62 3.8 14.7 1.0
CB A:SER61 3.8 16.6 1.0
C A:GLY60 3.8 15.2 1.0
CA A:SER61 3.9 14.9 1.0
CG A:LYS62 4.3 13.8 1.0
N A:LYS62 4.3 14.0 1.0
C A:SER61 4.4 14.1 1.0
OG A:SER61 4.4 17.8 1.0
O A:ALA59 4.5 15.3 1.0
O A:HOH2047 4.6 35.1 1.0
N A:GLY60 4.8 14.7 1.0
CE A:LYS62 4.9 14.4 1.0
O A:HOH2042 5.0 17.1 1.0

Chlorine binding site 4 out of 9 in 4a1t

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Chlorine binding site 4 out of 9 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 Chlorine with other atoms in the Cl 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
A:Cl1188

b:34.0
occ:1.00
 O A:HOH2006 2.8 23.2 1.0
O A:HOH2024 2.8 32.4 1.0
NH2 A:ARG11 3.1 16.7 1.0
O A:HOH2023 3.1 37.6 1.0
N A:ARG26 3.2 19.2 1.0
NH1 A:ARG26 3.6 28.7 1.0
O A:ARG24 3.8 19.0 1.0
CD A:ARG26 3.9 26.6 1.0
CB A:ARG26 3.9 22.2 1.0
CG A:ARG26 3.9 25.4 1.0
CA A:ARG26 4.0 21.2 1.0
CA A:ASP25 4.1 18.1 1.0
C A:ASP25 4.1 17.8 1.0
CZ A:ARG11 4.2 16.5 1.0
OD1 A:ASP25 4.4 20.8 1.0
N A:ASN27 4.5 20.1 1.0
CZ A:ARG26 4.5 28.4 1.0
NH1 A:ARG11 4.6 14.5 1.0
NE A:ARG26 4.6 28.4 1.0
C A:ARG24 4.6 18.2 1.0
C A:ARG26 4.7 20.9 1.0
O A:HOH2029 4.7 26.5 1.0
OD1 A:ASN27 4.8 20.3 1.0
N A:ASP25 4.8 17.2 1.0
OG1 A:THR19 5.0 15.5 1.0

Chlorine binding site 5 out of 9 in 4a1t

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Chlorine binding site 5 out of 9 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl1189

b:25.2
occ:1.00
 ZN A:ZN1193 2.3 34.5 1.0
OG A:SER147 3.4 25.5 0.4
N A:THR98 3.4 26.7 1.0
N A:CYS99 3.5 31.2 1.0
ND1 A:HIS149 3.5 33.9 1.0
CB A:CYS99 3.5 32.5 1.0
SG A:CYS99 3.7 32.2 1.0
SG A:CYS145 3.8 21.2 1.0
CG A:HIS149 3.8 31.5 1.0
SG A:CYS97 3.8 26.0 1.0
CB A:HIS149 3.9 27.0 1.0
CA A:CYS97 4.0 23.7 1.0
OG1 A:THR98 4.1 29.2 1.0
CA A:CYS99 4.1 31.9 1.0
CB A:SER147 4.1 25.8 0.4
C A:CYS97 4.2 25.1 1.0
CE1 A:HIS149 4.2 34.1 1.0
CB A:SER147 4.3 24.9 0.6
C A:THR98 4.3 31.4 1.0
CB A:CYS97 4.3 24.3 1.0
CA A:THR98 4.3 29.9 1.0
OG A:SER147 4.7 23.5 0.6
CD2 A:HIS149 4.7 32.9 1.0
CB A:THR98 4.8 28.7 1.0
NE2 A:HIS149 4.9 33.8 1.0
O A:PRO96 5.0 23.3 1.0

Chlorine binding site 6 out of 9 in 4a1t

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Chlorine binding site 6 out of 9 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl1182

b:45.6
occ:1.00
 O B:HOH2048 2.5 34.3 1.0
N B:GLY-14 3.3 19.7 1.0
CB B:THR38 3.5 16.6 1.0
N B:ALA39 3.6 19.7 1.0
CA B:GLY-14 3.8 19.1 1.0
OG B:SER20 4.0 14.4 0.6
CE B:LYS62 4.0 16.6 1.0
CB B:ALA39 4.0 19.9 1.0
O B:GLY-14 4.1 18.2 1.0
OG1 B:THR38 4.2 16.8 1.0
C B:GLY-14 4.2 18.0 1.0
CG2 B:THR38 4.2 16.8 1.0
CA B:THR38 4.2 16.5 1.0
CA B:ALA39 4.4 19.6 1.0
C B:THR38 4.4 17.8 1.0
O B:HOH2047 4.5 20.6 1.0
OG B:SER20 4.8 14.1 0.4
N B:THR40 4.9 19.9 1.0
CD B:LYS62 4.9 15.5 1.0
O B:SER-13 4.9 13.3 1.0

Chlorine binding site 7 out of 9 in 4a1t

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Chlorine binding site 7 out of 9 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 Chlorine with other atoms in the Cl binding site number 7 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:Cl1183

b:47.5
occ:1.00
 O B:GLY162 2.9 24.9 1.0
N B:VAL132 3.1 26.1 1.0
N B:SER133 3.1 26.0 1.0
CG1 B:VAL132 3.2 29.5 1.0
CA B:VAL132 3.7 26.7 1.0
CB B:SER133 3.8 28.2 1.0
CB B:PRO131 3.8 25.0 1.0
C B:PRO131 3.8 26.5 1.0
C B:VAL132 3.9 27.6 1.0
O B:HOH2102 3.9 33.0 1.0
C B:GLY162 3.9 26.1 1.0
OG B:SER133 3.9 28.2 1.0
CB B:VAL132 4.0 27.3 1.0
CA B:SER133 4.0 27.5 1.0
CA B:PRO131 4.1 25.3 1.0
CA B:GLY162 4.1 26.5 1.0
O B:PRO131 4.8 23.5 1.0

Chlorine binding site 8 out of 9 in 4a1t

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Chlorine binding site 8 out of 9 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 Chlorine with other atoms in the Cl binding site number 8 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:Cl1184

b:58.7
occ:1.00
 CA B:GLY120 3.2 32.1 1.0
N B:ASP121 3.4 29.3 1.0
C B:GLY120 3.8 31.0 1.0
O B:HOH2095 4.2 34.0 1.0
N B:GLY120 4.5 32.9 1.0
CG B:ASP121 4.5 35.2 1.0
CA B:ASP121 4.6 30.4 1.0
CB B:ASP121 4.6 33.6 1.0
OD2 B:ASP121 4.7 38.0 1.0
OD1 B:ASP121 4.7 35.6 1.0

Chlorine binding site 9 out of 9 in 4a1t

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Chlorine binding site 9 out of 9 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 Chlorine with other atoms in the Cl binding site number 9 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:Cl1185

b:28.2
occ:1.00
 ZN B:ZN1187 2.4 31.7 1.0
CD2 B:HIS149 3.0 31.6 1.0
N B:THR98 3.3 34.6 1.0
CG B:HIS149 3.6 29.3 1.0
N B:CYS99 3.6 35.6 1.0
CB B:CYS99 3.7 35.1 1.0
SG B:CYS97 3.8 32.1 1.0
CA B:CYS97 3.8 30.6 1.0
CB B:HIS149 3.8 26.1 1.0
NE2 B:HIS149 3.9 32.6 1.0
SG B:CYS99 3.9 37.2 1.0
SG B:CYS145 3.9 21.5 1.0
OG1 B:THR98 4.0 33.6 1.0
C B:CYS97 4.1 32.6 1.0
CA B:THR98 4.2 35.5 1.0
CB B:CYS97 4.3 30.3 1.0
CA B:CYS99 4.3 36.0 1.0
C B:THR98 4.3 37.9 1.0
ND1 B:HIS149 4.6 31.4 1.0
CB B:SER147 4.7 27.3 1.0
CB B:THR98 4.7 33.5 1.0
CE1 B:HIS149 4.7 30.9 1.0
O B:PRO96 4.9 26.6 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 08:48:50 2024

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