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Chlorine in PDB 4em3: Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa

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

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

Protein crystallography data

The structure of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa, PDB code: 4em3 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) 40.33 / 1.98
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 76.535, 64.782, 94.612, 90.00, 104.69, 90.00
R / Rfree (%) 17.9 / 22.6

Other elements in 4em3:

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

Magnesium (Mg) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa (pdb code 4em3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa, PDB code: 4em3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4em3

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Chlorine binding site 1 out of 8 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-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 Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:67.9
occ:1.00
 O A:HOH1063 2.5 52.0 1.0
O B:HOH1053 3.6 55.0 1.0
O B:HOH1022 3.8 48.8 1.0
O A:HOH872 4.2 42.2 1.0
CG A:GLU390 4.5 39.3 1.0
O B:HOH868 4.6 45.0 1.0
CD A:GLU390 4.9 44.4 1.0

Chlorine binding site 2 out of 8 in 4em3

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Chlorine binding site 2 out of 8 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-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 Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:74.2
occ:1.00
 NZ A:LYS97 3.7 48.0 0.5
O A:HOH1072 3.9 54.1 1.0
O A:HOH1083 4.1 60.4 1.0
CD A:LYS97 4.2 46.7 0.5
CE A:LYS97 4.4 46.7 0.5
CE A:LYS97 4.6 46.1 0.5
NZ A:LYS97 4.9 46.7 0.5

Chlorine binding site 3 out of 8 in 4em3

Go back to Chlorine Binding Sites List in 4em3
Chlorine binding site 3 out of 8 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-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 Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:74.3
occ:1.00
 CE A:LYS76 4.1 42.0 1.0
O A:HOH1098 4.3 40.8 1.0
CG A:LYS76 4.4 38.5 1.0
CD A:LYS76 4.9 40.3 1.0

Chlorine binding site 4 out of 8 in 4em3

Go back to Chlorine Binding Sites List in 4em3
Chlorine binding site 4 out of 8 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-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 Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:65.2
occ:1.00
 O B:ARG284 4.2 34.2 1.0
O B:HIS285 4.3 37.0 1.0
C B:HIS285 4.4 37.8 1.0
NE2 B:GLN406 4.4 52.0 1.0
N B:VAL286 4.6 35.9 1.0
CA B:VAL286 4.7 36.6 1.0
C B:VAL286 4.8 38.0 1.0
N B:ASP287 4.9 40.2 1.0
CA B:HIS285 4.9 35.1 1.0

Chlorine binding site 5 out of 8 in 4em3

Go back to Chlorine Binding Sites List in 4em3
Chlorine binding site 5 out of 8 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-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 Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl505

b:75.7
occ:1.00
 O B:HOH645 4.2 42.3 1.0
O B:VAL75 4.2 35.7 1.0
CG2 B:THR74 4.7 39.1 1.0
O B:HOH887 4.8 44.2 1.0
N B:VAL75 4.9 35.4 1.0

Chlorine binding site 6 out of 8 in 4em3

Go back to Chlorine Binding Sites List in 4em3
Chlorine binding site 6 out of 8 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-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 Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:64.1
occ:1.00
 O B:HOH972 3.8 51.2 1.0
CD2 B:PHE102 4.1 40.2 1.0
O B:HOH716 4.2 41.0 1.0
CG B:PHE102 4.2 41.5 1.0
CE2 B:PHE102 4.4 41.4 1.0
O B:HOH1049 4.4 49.8 1.0
CD1 B:PHE102 4.5 40.9 1.0
O B:HOH747 4.6 46.4 1.0
CB B:PHE102 4.6 40.9 1.0
CZ B:PHE102 4.7 41.0 1.0
CE1 B:PHE102 4.8 41.6 1.0
O B:HOH744 5.0 41.1 1.0

Chlorine binding site 7 out of 8 in 4em3

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Chlorine binding site 7 out of 8 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-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 Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl507

b:63.3
occ:1.00
 O B:GLU103 3.9 39.8 1.0
CB B:GLU103 4.1 40.5 1.0
C B:GLU103 4.3 39.8 1.0
O B:HOH752 4.4 46.1 1.0
CG2 B:THR90 4.4 34.5 1.0
N B:SER105 4.6 37.4 1.0
CB B:SER105 4.6 40.4 1.0
CA B:GLU103 4.9 39.5 1.0
N B:GLU104 4.9 38.4 1.0
C B:GLU104 4.9 38.4 1.0
CA B:GLU104 5.0 39.5 1.0
OG B:SER105 5.0 43.0 1.0

Chlorine binding site 8 out of 8 in 4em3

Go back to Chlorine Binding Sites List in 4em3
Chlorine binding site 8 out of 8 in the Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Staphylococcus Aureus Bound with the Covalent Inhibitor Mevs-Coa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl508

b:60.4
occ:1.00
 OG B:SER180 3.0 43.4 1.0
CB B:SER180 3.5 43.3 1.0
O B:HOH703 3.6 45.2 1.0
NH1 B:ARG179 3.7 45.3 1.0
CD B:ARG179 4.2 43.0 1.0
CG B:ARG179 4.2 41.2 1.0
NE2 B:HIS178 4.4 40.8 1.0
CB B:LYS182 4.5 42.6 1.0
CZ B:ARG179 4.8 45.3 1.0
CA B:SER180 4.9 40.8 1.0
NE B:ARG179 5.0 45.6 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: Sun Jul 21 13:04:58 2024

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