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Chlorine in PDB 4em4: Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa

Enzymatic activity of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa

All present enzymatic activity of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa:
1.8.1.14;

Protein crystallography data

The structure of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa, PDB code: 4em4 was solved by B.D.Wallace, J.S.Edwards, A.Claiborne, M.R.Redinbo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.46 / 1.82
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 76.144, 64.909, 94.442, 90.00, 104.62, 90.00
R / Rfree (%) 15.4 / 20.2

Other elements in 4em4:

The structure of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa (pdb code 4em4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa, PDB code: 4em4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 4em4

Go back to Chlorine Binding Sites List in 4em4
Chlorine binding site 1 out of 7 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:69.2
occ:1.00
 O A:HOH1065 3.1 58.1 1.0
O A:ARG96 4.2 32.7 1.0
O A:HOH1050 4.2 50.1 1.0
CE1 A:TYR78 4.3 31.2 1.0
CD1 A:TYR78 4.3 22.3 1.0
CB A:ARG96 4.6 23.8 0.4
C A:ARG96 4.7 30.2 1.0
CB A:ARG96 4.7 23.7 0.6
NH2 A:ARG96 4.7 29.3 0.6
CZ A:ARG96 5.0 32.4 0.6
CZ A:TYR78 5.0 33.2 1.0
CG A:LYS97 5.0 35.0 1.0

Chlorine binding site 2 out of 7 in 4em4

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Chlorine binding site 2 out of 7 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:63.6
occ:1.00
 O A:HOH976 3.3 44.9 1.0
CB A:PRO2 3.7 36.3 1.0
CB A:ASP107 3.8 20.0 1.0
CE A:LYS108 4.0 34.3 1.0
O A:HOH1108 4.1 61.5 1.0
CG A:ASP107 4.2 33.9 1.0
NZ A:LYS108 4.4 29.6 1.0
CG A:PRO2 4.4 41.6 1.0
O A:HOH994 4.6 43.0 1.0
O A:ASP107 4.6 23.1 1.0
OD1 A:ASP107 4.6 30.7 1.0
OD2 A:ASP107 4.6 34.5 1.0
CA A:PRO2 4.7 29.3 1.0
CD A:LYS108 4.7 30.7 1.0
CA A:ASP107 4.8 19.7 1.0
CG A:LYS108 4.8 25.1 1.0
C A:ASP107 4.9 27.9 1.0

Chlorine binding site 3 out of 7 in 4em4

Go back to Chlorine Binding Sites List in 4em4
Chlorine binding site 3 out of 7 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:61.9
occ:1.00
 O A:HOH703 3.4 32.8 1.0
CE A:LYS389 3.6 39.5 1.0
NZ A:LYS389 3.7 40.2 1.0
CD A:PRO367 3.8 24.6 1.0
CB A:SER366 3.9 28.0 1.0
CD A:LYS389 4.0 28.6 1.0
CA A:SER366 4.4 20.5 1.0
CG A:PRO367 4.7 41.0 1.0
O A:HOH611 4.7 22.7 1.0
O A:ASN365 4.8 34.7 1.0
CG A:LYS389 4.9 22.9 1.0
N A:PRO367 4.9 26.4 1.0
OH A:TYR331 5.0 28.6 1.0

Chlorine binding site 4 out of 7 in 4em4

Go back to Chlorine Binding Sites List in 4em4
Chlorine binding site 4 out of 7 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:86.2
occ:1.00
 O A:HOH831 3.7 30.1 1.0
NZ A:LYS76 3.8 39.2 1.0
O A:HOH928 4.1 35.2 1.0
CZ A:PHE102 4.4 30.7 1.0
CE2 A:PHE102 4.4 25.7 1.0
CE1 A:PHE102 4.5 29.2 1.0
CD2 A:PHE102 4.6 22.6 1.0
CD1 A:PHE102 4.7 27.8 1.0
CG A:PHE102 4.7 27.9 1.0
O A:HOH720 4.7 36.8 1.0
O A:HOH996 4.9 46.9 1.0

Chlorine binding site 5 out of 7 in 4em4

Go back to Chlorine Binding Sites List in 4em4
Chlorine binding site 5 out of 7 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:69.0
occ:1.00
 CD2 B:PHE102 3.9 25.5 1.0
CG B:PHE102 4.0 30.3 1.0
O B:HOH1041 4.1 36.8 1.0
CE2 B:PHE102 4.2 21.8 1.0
CD1 B:PHE102 4.3 30.3 1.0
CB B:PHE102 4.4 27.0 1.0
CZ B:PHE102 4.5 27.1 1.0
CE1 B:PHE102 4.5 28.6 1.0
O B:HOH724 4.7 33.1 1.0
O B:HOH769 4.8 39.9 1.0
O B:HOH1073 4.9 53.2 1.0
NZ B:LYS76 5.0 40.6 1.0

Chlorine binding site 6 out of 7 in 4em4

Go back to Chlorine Binding Sites List in 4em4
Chlorine binding site 6 out of 7 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:76.8
occ:1.00
 CE1 B:TYR78 4.1 24.9 1.0
CD1 B:TYR78 4.3 25.2 1.0
CZ B:TYR78 4.4 32.5 1.0
CG B:TYR78 4.7 29.7 1.0
O B:HOH829 4.8 52.7 1.0
O B:ARG96 4.8 36.6 1.0
CG B:LYS97 4.8 43.6 1.0
CE2 B:TYR78 4.8 33.7 1.0
OH B:TYR78 4.8 34.1 1.0
CD2 B:TYR78 5.0 27.3 1.0

Chlorine binding site 7 out of 7 in 4em4

Go back to Chlorine Binding Sites List in 4em4
Chlorine binding site 7 out of 7 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Pethyl-Vs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl505

b:79.0
occ:1.00
 O B:HOH1030 2.3 55.3 1.0
O B:GLU169 3.9 30.8 1.0
O B:HOH1091 4.1 60.6 1.0
CA B:GLY171 4.3 30.8 1.0
N B:GLY171 4.5 27.3 1.0
O B:TYR168 4.5 22.9 1.0
C B:GLU169 4.7 33.3 1.0
O B:HOH659 5.0 28.9 1.0

Reference:

B.D.Wallace, J.S.Edwards, J.R.Wallen, W.J.Moolman, R.Van Der Westhuyzen, E.Strauss, M.R.Redinbo, A.Claiborne. Turnover-Dependent Covalent Inactivation of Staphylococcus Aureus Coenzyme A-Disulfide Reductase By Coenzyme A-Mimetics: Mechanistic and Structural Insights. Biochemistry V. 51 7699 2012.
ISSN: ISSN 0006-2960
PubMed: 22954034
DOI: 10.1021/BI301026C
Page generated: Sat Dec 12 10:35:00 2020

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