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Chlorine in PDB 4eqr: Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr

Enzymatic activity of Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr

All present enzymatic activity of Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr:
1.8.1.14;

Protein crystallography data

The structure of Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr, PDB code: 4eqr was solved by B.D.Wallace, J.S.Edwards, J.R.Wallen, A.Claiborne, M.R.Redinbo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.26 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 75.880, 65.090, 94.410, 90.00, 104.72, 90.00
R / Rfree (%) 18.5 / 22.6

Other elements in 4eqr:

The structure of Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr (pdb code 4eqr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr, PDB code: 4eqr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4eqr

Go back to Chlorine Binding Sites List in 4eqr
Chlorine binding site 1 out of 6 in the Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr


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 the Y361F Mutant of Staphylococcus Aureus Coadr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:30.3
occ:1.00
 O B:HOH3571 3.0 44.8 1.0
CE2 B:PHE361 3.3 22.2 1.0
CB A:ALA41 3.3 26.8 1.0
CA A:ALA41 3.3 21.7 1.0
N A:CYS43 3.4 15.9 1.0
C A:ALA41 3.4 17.5 1.0
C2P A:COA505 3.5 16.6 1.0
CB A:CYS43 3.7 16.3 1.0
N A:ASN42 3.7 16.7 1.0
S1P A:COA505 3.7 24.7 1.0
N4P A:COA505 3.8 24.1 1.0
CZ B:PHE361 3.8 22.3 1.0
N A:ALA44 3.9 18.0 1.0
O A:ALA41 3.9 16.9 1.0
CA A:CYS43 3.9 15.3 1.0
C3P A:COA505 4.1 29.6 1.0
OH B:TYR419 4.2 22.0 1.0
CD2 B:PHE361 4.3 28.0 1.0
C A:CYS43 4.3 16.5 1.0
C5P A:COA505 4.4 27.1 1.0
C A:ASN42 4.4 16.8 1.0
C6P A:COA505 4.5 21.4 1.0
SG A:CYS43 4.5 21.1 1.0
CA A:ASN42 4.6 18.2 1.0
CB A:ALA44 4.7 18.6 1.0
OD1 A:ASN42 4.8 16.7 1.0
N A:ALA41 4.8 18.5 1.0
CA A:ALA44 4.9 17.2 1.0
O A:HOH758 4.9 27.0 1.0

Chlorine binding site 2 out of 6 in 4eqr

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Chlorine binding site 2 out of 6 in the Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr


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 the Y361F Mutant of Staphylococcus Aureus Coadr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:62.1
occ:1.00
 O A:HOH1241 2.5 31.2 1.0
O A:HOH907 2.9 44.8 1.0
O A:HOH804 3.2 29.6 1.0
O A:HOH1102 3.6 40.5 1.0
O A:HOH1003 3.6 40.1 1.0
O A:PRO260 3.8 16.5 1.0
O A:HOH966 3.9 35.9 1.0
C A:VAL261 4.1 17.7 1.0
C A:PRO260 4.1 12.4 1.0
N A:ASN262 4.2 18.0 1.0
CA A:VAL261 4.2 16.6 1.0
N A:VAL261 4.4 14.4 1.0
CB A:PRO260 4.4 22.2 1.0
O A:VAL261 4.5 17.7 1.0
O A:HOH1242 4.5 31.4 1.0
O A:HOH611 4.8 17.2 1.0
O A:HOH864 4.8 36.4 1.0
O A:HOH660 4.8 21.6 1.0
CA A:ASN262 4.9 18.4 1.0
O A:GLU266 4.9 17.1 1.0
CB A:ASN262 4.9 16.6 1.0
CA A:PRO260 4.9 16.9 1.0

Chlorine binding site 3 out of 6 in 4eqr

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Chlorine binding site 3 out of 6 in the Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr


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 the Y361F Mutant of Staphylococcus Aureus Coadr within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:27.7
occ:1.00
 O A:HOH1240 2.6 35.1 1.0
N A:GLU87 3.3 20.9 1.0
C A:ASN85 3.3 17.4 1.0
N A:ARG88 3.4 20.7 1.0
O A:ASN85 3.5 17.8 1.0
CB A:GLU87 3.5 24.1 1.0
CA A:ASN85 3.6 21.1 1.0
O A:HOH982 3.7 34.6 1.0
CB A:ASN85 3.7 19.8 1.0
N A:ASP86 3.7 22.0 1.0
CA A:GLU87 3.8 24.4 1.0
CG A:ARG88 4.0 32.2 1.0
C A:GLU87 4.0 23.4 1.0
O A:HOH683 4.2 28.6 1.0
CB A:ARG88 4.3 27.0 1.0
C A:ASP86 4.3 19.8 1.0
NE A:ARG88 4.4 34.0 1.0
CG A:GLU87 4.4 22.4 1.0
CA A:ARG88 4.5 24.6 1.0
O A:HOH711 4.5 26.3 1.0
CA A:ASP86 4.6 20.3 1.0
CD A:ARG88 4.8 32.6 1.0
CG A:ASN85 4.9 18.9 1.0
OE2 A:GLU87 5.0 28.8 1.0

Chlorine binding site 4 out of 6 in 4eqr

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Chlorine binding site 4 out of 6 in the Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr


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 the Y361F Mutant of Staphylococcus Aureus Coadr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3001

b:27.6
occ:1.00
 O A:HOH1239 3.1 36.8 1.0
O A:HOH1237 3.2 37.8 1.0
N4P B:COA3006 3.3 30.5 1.0
CB B:ALA41 3.3 23.6 1.0
N B:CYS43 3.4 19.0 1.0
CA B:ALA41 3.4 20.3 1.0
C B:ALA41 3.4 21.7 1.0
C2P B:COA3006 3.5 24.0 1.0
CE2 A:PHE361 3.6 21.3 1.0
N B:ASN42 3.6 14.6 1.0
CB B:CYS43 3.7 17.9 1.0
S1P B:COA3006 3.7 22.7 1.0
O B:ALA41 3.9 19.1 1.0
C3P B:COA3006 3.9 26.3 1.0
N B:ALA44 3.9 19.3 1.0
CA B:CYS43 4.0 15.4 1.0
CZ A:PHE361 4.1 16.4 1.0
C5P B:COA3006 4.2 29.8 1.0
C6P B:COA3006 4.3 20.4 1.0
C B:ASN42 4.3 21.9 1.0
C B:CYS43 4.4 19.4 1.0
OH A:TYR419 4.4 24.9 1.0
O A:HOH748 4.5 31.4 1.0
CA B:ASN42 4.5 16.7 1.0
SG B:CYS43 4.5 21.5 1.0
CB B:ALA44 4.7 18.1 1.0
ND2 B:ASN42 4.7 15.8 1.0
CD2 A:PHE361 4.7 20.9 1.0
N B:ALA41 4.8 21.4 1.0
CA B:ALA44 4.9 21.1 1.0

Chlorine binding site 5 out of 6 in 4eqr

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Chlorine binding site 5 out of 6 in the Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr


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 the Y361F Mutant of Staphylococcus Aureus Coadr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3004

b:32.5
occ:1.00
 O B:HOH3311 2.9 35.3 1.0
N B:THR354 3.2 18.2 1.0
O B:THR354 3.6 22.4 1.0
CA B:VAL353 3.6 19.9 1.0
NZ B:LYS436 3.7 31.9 1.0
CG2 B:VAL353 3.8 18.4 0.6
O B:HOH3548 3.9 46.2 1.0
C B:VAL353 3.9 22.5 1.0
CA B:THR354 4.1 19.7 1.0
O B:HOH3286 4.2 32.8 1.0
CB B:VAL353 4.2 20.7 0.6
CB B:VAL353 4.2 20.7 0.4
C B:THR354 4.3 23.3 1.0
CB B:THR354 4.4 20.6 1.0
O B:HOH3230 4.5 28.6 1.0
O B:GLU352 4.5 21.6 1.0
O B:HOH3353 4.5 35.9 1.0
MG B:MG3003 4.6 45.9 1.0
O7A A:COA505 4.6 57.0 1.0
CG1 B:VAL353 4.6 19.9 0.4
O B:HOH3402 4.7 38.1 1.0
N B:VAL353 4.8 17.9 1.0

Chlorine binding site 6 out of 6 in 4eqr

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Chlorine binding site 6 out of 6 in the Crystal Structure of the Y361F Mutant of Staphylococcus Aureus Coadr


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 the Y361F Mutant of Staphylococcus Aureus Coadr within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3005

b:31.6
occ:1.00
 N B:GLU87 3.3 20.1 1.0
C B:ASN85 3.3 18.0 1.0
CA B:ASN85 3.4 18.2 1.0
CB B:GLU87 3.4 26.6 1.0
O B:HOH3214 3.5 31.1 1.0
CG B:ARG88 3.5 34.4 1.0
O B:ASN85 3.6 18.6 1.0
N B:ARG88 3.6 21.5 1.0
O B:HOH3333 3.6 30.9 1.0
CB B:ASN85 3.6 18.4 1.0
N B:ASP86 3.7 18.3 1.0
CA B:GLU87 3.7 24.1 1.0
CG B:GLU87 4.0 29.3 1.0
CD B:ARG88 4.1 28.1 1.0
C B:GLU87 4.1 26.7 1.0
O B:HOH3179 4.2 23.6 1.0
C B:ASP86 4.3 21.7 1.0
CD B:GLU87 4.5 33.0 1.0
MG B:MG3002 4.5 34.6 1.0
CB B:ARG88 4.6 31.0 1.0
CA B:ASP86 4.6 17.8 1.0
CA B:ARG88 4.7 22.2 1.0
OE2 B:GLU87 4.7 36.4 1.0
CG B:ASN85 4.8 18.9 1.0
N B:ASN85 4.9 14.8 1.0
OD1 B:ASN85 5.0 20.5 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 13:12:10 2024

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