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Chlorine in PDB 4a1x: Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data)

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

All present enzymatic activity of Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data):
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 Inhibitory Peptide CP5-46-A (Synchrotron Data), PDB code: 4a1x was solved by S.Schmelz, J.Kuegler, J.Collins, D.Heinz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 80.82 / 1.90
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 93.320, 93.320, 82.400, 90.00, 90.00, 120.00
R / Rfree (%) 18.237 / 18.237

Other elements in 4a1x:

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

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Chlorine atom in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) (pdb code 4a1x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 13 binding sites of Chlorine where determined in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data), PDB code: 4a1x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 13 in 4a1x

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Chlorine binding site 1 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1182

b:55.1
occ:1.00
 OG1 A:THR40 2.7 33.9 1.0
OG1 A:THR38 2.7 22.5 1.0
O A:HOH2038 3.2 27.6 1.0
NE2 A:GLN41 3.3 26.8 1.0
CD A:GLN41 3.4 26.8 1.0
CB A:THR38 3.5 20.7 1.0
CG A:GLN41 3.6 23.6 1.0
CG2 A:THR38 3.7 22.1 1.0
OE1 A:GLN41 3.9 27.7 1.0
NZ A:LYS62 4.0 21.4 1.0
CB A:THR40 4.1 28.1 1.0
CE A:LYS62 4.1 19.1 1.0
O A:HOH2009 4.5 28.5 1.0
N A:GLN41 4.5 19.4 1.0
N A:THR40 4.5 24.1 1.0
O A:HOH2039 4.5 49.6 1.0
O A:GLY58 4.5 15.1 1.0
CA A:THR40 4.6 25.1 1.0
CB A:GLN41 4.7 20.4 1.0
CG2 A:THR40 4.8 29.8 1.0
C A:THR40 4.8 22.6 1.0
CA A:THR38 5.0 20.6 1.0
CD A:LYS62 5.0 16.9 1.0

Chlorine binding site 2 out of 13 in 4a1x

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Chlorine binding site 2 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1183

b:24.0
occ:1.00
 O A:HOH2023 3.2 28.5 1.0
O A:HOH2018 3.2 33.6 1.0
N A:GLY12 3.4 18.5 1.0
NH1 A:ARG11 3.4 23.1 1.0
CA A:GLY15 3.5 26.5 1.0
CB A:ARG11 3.6 17.3 1.0
CA A:ARG11 3.6 16.9 1.0
CG A:ARG11 3.7 18.8 1.0
C A:ARG11 4.0 17.6 1.0
CD A:ARG11 4.1 20.1 1.0
C A:GLY15 4.2 26.4 1.0
N A:GLY15 4.2 25.1 1.0
O A:GLY12 4.2 20.4 1.0
CA A:GLY12 4.4 20.1 1.0
CZ A:ARG11 4.5 23.7 1.0
N A:CYS16 4.5 25.3 1.0
O A:THR10 4.6 16.7 1.0
C A:GLY12 4.7 21.2 1.0
NE A:ARG11 4.7 21.8 1.0
O A:GLY15 4.8 28.0 1.0
N A:ARG11 4.9 15.4 1.0

Chlorine binding site 3 out of 13 in 4a1x

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Chlorine binding site 3 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1184

b:32.0
occ:1.00
 O C:HOH2006 3.0 29.4 1.0
NE2 A:GLN9 3.3 14.2 1.0
N A:LEU13 3.5 21.6 1.0
CA A:GLY12 3.6 20.1 1.0
C A:GLY12 4.0 21.2 1.0
O A:HOH2020 4.0 23.1 1.0
CB A:LEU13 4.4 25.4 1.0
O A:HOH2017 4.4 18.1 1.0
CA A:LEU13 4.5 23.4 1.0
O A:ARG11 4.6 17.7 1.0
CD A:GLN9 4.6 14.3 1.0
N A:GLY12 4.8 18.5 1.0

Chlorine binding site 4 out of 13 in 4a1x

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Chlorine binding site 4 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1185

b:52.8
occ:1.00
 NH2 A:ARG26 3.2 41.8 1.0
NE A:ARG26 3.6 38.7 1.0
CZ A:ARG26 3.7 40.7 1.0
NH1 A:ARG24 4.1 35.6 1.0
CD A:ARG24 4.2 36.0 1.0
NE A:ARG24 4.4 37.2 1.0
CZ A:ARG24 4.5 37.2 1.0
CG A:ARG24 4.6 32.7 1.0
CD A:ARG26 4.8 35.0 1.0
NH1 A:ARG26 4.9 42.9 1.0
CG A:ARG26 5.0 29.9 1.0

Chlorine binding site 5 out of 13 in 4a1x

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Chlorine binding site 5 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1186

b:32.9
occ:1.00
 N A:SER61 3.0 14.3 0.5
N A:SER61 3.1 14.2 0.5
OG A:SER61 3.2 14.1 0.5
O A:HOH2044 3.3 37.2 1.0
O A:HOH2045 3.6 42.0 1.0
O A:HOH2049 3.6 43.9 1.0
NZ A:LYS62 3.6 21.4 1.0
CA A:GLY60 3.7 14.9 1.0
C A:GLY60 3.8 14.5 1.0
CA A:SER61 4.0 14.1 0.5
CB A:SER61 4.0 14.2 0.5
OG A:SER61 4.0 13.9 0.5
CA A:SER61 4.0 14.1 0.5
CG A:LYS62 4.1 15.5 1.0
CB A:SER61 4.1 14.3 0.5
N A:LYS62 4.3 13.2 1.0
O A:ALA59 4.4 15.0 1.0
C A:SER61 4.4 14.0 0.5
C A:SER61 4.4 14.0 0.5
N A:GLY60 4.7 15.0 1.0
CE A:LYS62 4.7 19.1 1.0
O A:HOH2038 4.9 27.6 1.0
CD A:LYS62 4.9 16.9 1.0
C A:ALA59 5.0 15.3 1.0

Chlorine binding site 6 out of 13 in 4a1x

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Chlorine binding site 6 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1187

b:45.5
occ:1.00
 O A:HOH2022 2.8 24.4 1.0
NH2 A:ARG11 3.1 25.1 1.0
O A:HOH2021 3.2 39.1 1.0
N A:ARG26 3.2 22.7 1.0
NH1 A:ARG26 3.3 42.9 1.0
CB A:ARG26 3.7 27.5 1.0
CD A:ARG26 3.8 35.0 1.0
CG A:ARG26 3.8 29.9 1.0
O A:ARG24 3.9 24.0 1.0
CA A:ARG26 4.0 24.8 1.0
CA A:ASP25 4.1 24.3 1.0
CZ A:ARG11 4.1 23.7 1.0
C A:ASP25 4.1 22.9 1.0
NH1 A:ARG11 4.2 23.1 1.0
CZ A:ARG26 4.4 40.7 1.0
OD1 A:ASP25 4.4 28.8 1.0
NE A:ARG26 4.6 38.7 1.0
N A:ASN27 4.6 25.2 1.0
C A:ARG24 4.7 24.1 1.0
C A:ARG26 4.7 26.2 1.0
O A:HOH2026 4.7 38.1 1.0
OD1 A:ASN27 4.8 29.7 1.0
N A:ASP25 4.8 23.0 1.0
OG1 A:THR19 4.9 21.4 1.0

Chlorine binding site 7 out of 13 in 4a1x

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Chlorine binding site 7 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1188

b:57.4
occ:1.00
 O A:GLY162 3.0 28.8 1.0
CG2 A:VAL132 3.2 36.3 1.0
N A:SER133 3.3 35.5 1.0
N A:VAL132 3.3 31.9 1.0
CB A:PRO131 3.8 26.6 1.0
CB A:SER133 3.9 37.6 1.0
C A:PRO131 3.9 29.2 1.0
C A:GLY162 3.9 30.6 1.0
CA A:VAL132 4.0 35.1 1.0
CA A:PRO131 4.0 27.2 1.0
CB A:VAL132 4.1 35.5 1.0
C A:VAL132 4.1 35.2 1.0
CA A:GLY162 4.1 31.7 1.0
CA A:SER133 4.2 35.3 1.0
OG A:SER133 4.3 40.6 1.0
CG1 A:VAL132 4.6 38.1 1.0
O A:PRO131 4.9 29.2 1.0

Chlorine binding site 8 out of 13 in 4a1x

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Chlorine binding site 8 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1183

b:33.7
occ:1.00
 OG B:SER61 3.0 14.0 0.5
N B:SER61 3.0 14.7 0.5
N B:SER61 3.0 14.9 0.5
O B:HOH2050 3.2 42.9 1.0
NZ B:LYS62 3.5 20.9 1.0
CA B:GLY60 3.7 15.7 1.0
C B:GLY60 3.9 15.1 1.0
CB B:SER61 3.9 13.9 0.5
CA B:SER61 3.9 13.7 0.5
CA B:SER61 3.9 13.9 0.5
CB B:SER61 4.0 14.4 0.5
CG B:LYS62 4.0 15.2 1.0
OG B:SER61 4.1 13.1 0.5
N B:LYS62 4.2 13.0 1.0
O B:ALA59 4.3 15.5 1.0
C B:SER61 4.3 14.2 0.5
C B:SER61 4.4 14.1 0.5
CE B:LYS62 4.7 19.6 1.0
N B:GLY60 4.8 15.1 1.0
CD B:LYS62 4.9 17.2 1.0
C B:ALA59 5.0 15.7 1.0
O B:HOH2046 5.0 28.2 1.0

Chlorine binding site 9 out of 13 in 4a1x

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Chlorine binding site 9 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron 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 Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1184

b:52.2
occ:1.00
 N B:SER133 3.1 32.8 1.0
O B:GLY162 3.1 30.2 1.0
N B:VAL132 3.2 31.4 1.0
CG2 B:VAL132 3.3 37.1 1.0
O B:HOH2089 3.3 38.5 1.0
CB B:SER133 3.6 36.0 1.0
CB B:PRO131 3.7 27.7 1.0
C B:PRO131 3.8 29.7 1.0
CA B:VAL132 3.8 33.4 1.0
C B:VAL132 3.9 33.7 1.0
CA B:SER133 3.9 34.2 1.0
C B:GLY162 4.0 30.4 1.0
CA B:PRO131 4.0 27.4 1.0
OG B:SER133 4.1 38.5 1.0
CB B:VAL132 4.1 33.9 1.0
CA B:GLY162 4.2 31.8 1.0
CG1 B:VAL132 4.6 36.1 1.0
O B:PRO131 4.7 29.0 1.0
O B:VAL132 5.0 32.7 1.0

Chlorine binding site 10 out of 13 in 4a1x

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Chlorine binding site 10 out of 13 in the Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Co-Complex Structure of NS3-4A Protease with the Inhibitory Peptide CP5-46-A (Synchrotron Data) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1185

b:51.1
occ:1.00
 O B:HOH2043 2.9 46.3 1.0
N B:GLY-14 3.5 29.4 1.0
CB B:THR38 3.5 22.3 1.0
N B:ALA39 3.5 26.1 1.0
CE B:LYS62 3.7 19.6 1.0
CA B:GLY-14 3.9 25.1 1.0
O B:GLY-14 3.9 23.3 1.0
CB B:ALA39 4.0 29.2 1.0
OG B:SER20 4.1 18.4 0.6
C B:GLY-14 4.1 23.1 1.0
OG1 B:THR38 4.2 22.0 1.0
O B:HOH2044 4.3 32.1 1.0
CA B:THR38 4.3 21.3 1.0
CG2 B:THR38 4.3 22.8 1.0
CA B:ALA39 4.4 26.0 1.0
C B:THR38 4.4 23.6 1.0
CD B:LYS62 4.7 17.2 1.0
O B:HOH2009 4.7 48.6 1.0
NZ B:LYS62 4.8 20.9 1.0
N B:THR40 4.9 23.9 1.0
O B:SER-13 4.9 15.5 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: Sat Dec 12 10:22:49 2020

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