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Chlorine in PDB 3gr6: Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan

Enzymatic activity of Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan

All present enzymatic activity of Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan, PDB code: 3gr6 was solved by A.Priyadarshi, K.Y.Hwang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.09 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 77.564, 118.438, 149.830, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 26.4

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan (pdb code 3gr6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan, PDB code: 3gr6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 3gr6

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Chlorine binding site 1 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


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 Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl371

b:23.1
occ:1.00
 CL14 A:TCL371 0.0 23.1 1.0
C2 A:TCL371 1.8 25.0 1.0
C1 A:TCL371 2.8 25.0 1.0
C3 A:TCL371 2.8 27.5 1.0
N A:ALA97 3.2 17.0 1.0
O A:ALA97 3.4 19.9 1.0
CE A:MET160 3.5 15.0 1.0
CD1 A:LEU102 3.7 35.1 1.0
CA A:ALA97 3.9 18.7 1.0
CB A:ALA97 3.9 17.7 1.0
C A:PHE96 3.9 15.0 1.0
CA A:PHE96 4.0 14.7 1.0
C A:ALA97 4.0 19.8 1.0
C6 A:TCL371 4.1 25.1 1.0
C4 A:TCL371 4.1 24.9 1.0
C5 A:TCL371 4.6 24.0 1.0
CD1 A:PHE96 4.7 19.6 1.0
CG A:LEU102 4.7 36.0 1.0
N A:PHE96 4.8 14.7 1.0
CG A:PHE96 4.9 16.1 1.0
O A:ALA95 4.9 13.4 1.0
O A:PHE96 4.9 14.3 1.0

Chlorine binding site 2 out of 12 in 3gr6

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Chlorine binding site 2 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


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 Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl371

b:21.1
occ:1.00
 CL15 A:TCL371 0.0 21.1 1.0
C11 A:TCL371 1.8 19.7 1.0
C10 A:TCL371 2.8 16.6 1.0
C12 A:TCL371 2.8 21.1 1.0
CZ A:TYR147 3.4 9.1 1.0
CE1 A:TYR147 3.6 8.4 1.0
OH A:TYR147 3.7 11.2 1.0
CE1 A:PHE204 3.7 17.0 1.0
CE2 A:TYR147 3.8 5.7 1.0
CD1 A:ILE207 3.9 24.8 1.0
CB A:PRO192 3.9 12.0 1.0
C4N A:NAP361 4.0 23.3 1.0
CD1 A:PHE204 4.0 20.1 1.0
C9 A:TCL371 4.1 17.4 1.0
C13 A:TCL371 4.1 20.6 1.0
CA A:PRO192 4.1 12.6 1.0
CD1 A:TYR147 4.1 7.2 1.0
C5N A:NAP361 4.1 26.4 1.0
O7N A:NAP361 4.2 20.4 1.0
CD2 A:TYR147 4.3 6.9 1.0
C3N A:NAP361 4.4 27.3 1.0
CG A:TYR147 4.5 8.2 1.0
C7N A:NAP361 4.6 18.9 1.0
C8 A:TCL371 4.6 19.9 1.0
N A:PRO192 4.8 12.3 1.0
CG2 A:VAL201 4.8 25.4 1.0
CZ A:PHE204 4.9 18.0 1.0
CG1 A:ILE207 5.0 25.4 1.0

Chlorine binding site 3 out of 12 in 3gr6

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Chlorine binding site 3 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


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 Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl371

b:28.1
occ:1.00
 CL16 A:TCL371 0.0 28.1 1.0
C9 A:TCL371 1.8 17.4 1.0
OH A:TYR157 2.5 14.1 1.0
O2D A:NAP361 2.7 16.6 1.0
C10 A:TCL371 2.8 16.6 1.0
C8 A:TCL371 2.9 19.9 1.0
O7 A:TCL371 3.1 19.1 1.0
C2D A:NAP361 3.4 17.6 1.0
CZ A:TYR157 3.4 13.2 1.0
C5 A:TCL371 3.5 24.0 1.0
CE1 A:TYR157 3.5 11.7 1.0
CE A:LYS164 3.7 4.2 1.0
O17 A:TCL371 3.8 32.1 1.0
C6 A:TCL371 3.8 25.1 1.0
N1N A:NAP361 3.9 24.0 1.0
C1D A:NAP361 4.0 21.2 1.0
CG A:MET160 4.0 19.1 1.0
C11 A:TCL371 4.1 19.7 1.0
C13 A:TCL371 4.1 20.6 1.0
C6N A:NAP361 4.2 22.0 1.0
C4 A:TCL371 4.3 24.9 1.0
NZ A:LYS164 4.3 6.3 1.0
C2N A:NAP361 4.4 27.3 1.0
CB A:TYR147 4.4 12.2 1.0
C5N A:NAP361 4.4 26.4 1.0
C3N A:NAP361 4.6 27.3 1.0
C12 A:TCL371 4.6 21.1 1.0
CE2 A:TYR157 4.6 9.8 1.0
SD A:MET160 4.7 18.5 1.0
C3D A:NAP361 4.7 14.4 1.0
C1 A:TCL371 4.8 25.0 1.0
CD1 A:TYR157 4.8 11.8 1.0
CG A:TYR147 4.8 8.2 1.0
CD2 A:TYR147 5.0 6.9 1.0
C4N A:NAP361 5.0 23.3 1.0
CE A:MET160 5.0 15.0 1.0

Chlorine binding site 4 out of 12 in 3gr6

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Chlorine binding site 4 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


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 Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl258

b:35.5
occ:1.00
 CL14 D:TCL258 0.0 35.5 1.0
C2 D:TCL258 1.8 35.8 1.0
C1 D:TCL258 2.8 34.9 1.0
C3 D:TCL258 2.8 35.0 1.0
N D:ALA97 3.2 20.6 1.0
O D:ALA97 3.4 24.2 1.0
CE D:MET160 3.7 21.4 1.0
CA D:PHE96 3.8 18.9 1.0
CD1 D:LEU102 3.9 37.9 1.0
C D:PHE96 3.9 19.8 1.0
C6 D:TCL258 4.1 35.9 1.0
CA D:ALA97 4.1 21.4 1.0
C4 D:TCL258 4.1 32.9 1.0
C D:ALA97 4.1 23.6 1.0
CB D:ALA97 4.2 19.6 1.0
CD1 D:PHE96 4.3 21.1 1.0
CG D:PHE96 4.6 21.4 1.0
C5 D:TCL258 4.6 33.8 1.0
N D:PHE96 4.7 17.5 1.0
CB D:PHE96 4.8 19.7 1.0
CE1 D:PHE96 4.8 23.0 1.0
O D:PHE96 5.0 19.4 1.0

Chlorine binding site 5 out of 12 in 3gr6

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Chlorine binding site 5 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


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 Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl258

b:28.6
occ:1.00
 CL15 D:TCL258 0.0 28.6 1.0
C11 D:TCL258 1.8 26.3 1.0
C10 D:TCL258 2.8 27.3 1.0
C12 D:TCL258 2.8 26.0 1.0
CZ D:TYR147 3.3 13.8 1.0
C4N D:NAP257 3.4 30.2 1.0
CE1 D:TYR147 3.5 13.9 1.0
CE2 D:TYR147 3.6 14.1 1.0
OH D:TYR147 3.7 16.0 1.0
O7N D:NAP257 3.8 19.5 1.0
CD1 D:TYR147 3.9 14.8 1.0
CB D:PRO192 3.9 19.4 1.0
C9 D:TCL258 4.1 29.8 1.0
CE1 D:PHE204 4.1 22.7 1.0
C13 D:TCL258 4.1 27.8 1.0
CD2 D:TYR147 4.1 8.5 1.0
CA D:PRO192 4.2 18.9 1.0
C5N D:NAP257 4.2 22.2 1.0
CG D:TYR147 4.2 14.7 1.0
C3N D:NAP257 4.3 28.1 1.0
CD1 D:PHE204 4.3 22.5 1.0
C7N D:NAP257 4.5 17.8 1.0
C8 D:TCL258 4.6 28.7 1.0
CD1 D:ILE207 4.6 24.0 1.0
CG1 D:VAL201 4.8 26.4 1.0
N D:PRO192 4.8 18.6 1.0

Chlorine binding site 6 out of 12 in 3gr6

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Chlorine binding site 6 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


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 Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl258

b:33.4
occ:1.00
 CL16 D:TCL258 0.0 33.4 1.0
C9 D:TCL258 1.8 29.8 1.0
OH D:TYR157 2.4 14.6 1.0
O2D D:NAP257 2.5 15.6 1.0
C10 D:TCL258 2.8 27.3 1.0
C8 D:TCL258 2.9 28.7 1.0
O7 D:TCL258 3.1 29.5 1.0
C2D D:NAP257 3.1 15.8 1.0
CZ D:TYR157 3.4 15.2 1.0
CE D:LYS164 3.5 6.3 1.0
N1N D:NAP257 3.6 20.4 1.0
C5 D:TCL258 3.7 33.8 1.0
CE1 D:TYR157 3.7 16.9 1.0
C1D D:NAP257 3.7 18.2 1.0
C6N D:NAP257 3.7 17.5 1.0
O17 D:TCL258 3.8 42.1 1.0
CB D:TYR147 3.9 12.7 1.0
NZ D:LYS164 4.0 6.8 1.0
C6 D:TCL258 4.0 35.9 1.0
C11 D:TCL258 4.1 26.3 1.0
C13 D:TCL258 4.1 27.8 1.0
C5N D:NAP257 4.2 22.2 1.0
C2N D:NAP257 4.2 26.9 1.0
CG D:MET160 4.4 17.7 1.0
C3D D:NAP257 4.5 18.2 1.0
CG D:TYR147 4.5 14.7 1.0
C4 D:TCL258 4.5 32.9 1.0
C4N D:NAP257 4.6 30.2 1.0
C12 D:TCL258 4.6 26.0 1.0
CE2 D:TYR157 4.6 12.9 1.0
C3N D:NAP257 4.7 28.1 1.0
CD D:LYS164 4.8 6.6 1.0
CG D:LYS164 4.9 4.9 1.0
CD2 D:TYR147 5.0 8.5 1.0
O4D D:NAP257 5.0 20.3 1.0
SD D:MET160 5.0 17.6 1.0
O3D D:NAP257 5.0 18.7 1.0

Chlorine binding site 7 out of 12 in 3gr6

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Chlorine binding site 7 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


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 the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl258

b:22.1
occ:1.00
 CL14 G:TCL258 0.0 22.1 1.0
C2 G:TCL258 1.8 22.7 1.0
C1 G:TCL258 2.8 19.3 1.0
C3 G:TCL258 2.8 23.1 1.0
N G:ALA97 2.8 20.3 1.0
O G:ALA97 3.1 23.8 1.0
C G:PHE96 3.7 19.6 1.0
CA G:ALA97 3.7 22.1 1.0
CA G:PHE96 3.8 18.9 1.0
C G:ALA97 3.8 23.6 1.0
CE G:MET160 3.8 16.4 1.0
CD1 G:LEU102 3.9 29.6 1.0
CB G:ALA97 4.0 21.2 1.0
C6 G:TCL258 4.1 21.8 1.0
C4 G:TCL258 4.1 22.6 1.0
CD1 G:PHE96 4.3 16.7 1.0
O G:HOH275 4.5 26.5 1.0
C5 G:TCL258 4.6 21.0 1.0
CG G:PHE96 4.6 19.1 1.0
O G:HOH308 4.6 26.9 1.0
N G:PHE96 4.7 18.6 1.0
CE1 G:PHE96 4.7 15.3 1.0
O G:PHE96 4.7 20.0 1.0
CB G:PHE96 4.8 19.0 1.0
CG G:LEU102 4.8 30.2 1.0
CD2 G:LEU102 4.9 33.1 1.0

Chlorine binding site 8 out of 12 in 3gr6

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Chlorine binding site 8 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


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 the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl258

b:19.3
occ:1.00
 CL15 G:TCL258 0.0 19.3 1.0
C11 G:TCL258 1.8 19.3 1.0
C10 G:TCL258 2.8 19.4 1.0
C12 G:TCL258 2.8 21.2 1.0
CE1 G:PHE204 3.5 8.3 1.0
O7N G:NAP257 3.5 17.1 1.0
CZ G:TYR147 3.7 14.3 1.0
CE1 G:TYR147 3.9 14.1 1.0
CE2 G:TYR147 3.9 14.3 1.0
OH G:TYR147 3.9 11.5 1.0
C9 G:TCL258 4.1 19.6 1.0
C13 G:TCL258 4.1 20.2 1.0
C4N G:NAP257 4.2 33.0 1.0
CD1 G:TYR147 4.3 13.6 1.0
CD1 G:PHE204 4.3 12.7 1.0
CZ G:PHE204 4.4 12.5 1.0
CA G:PRO192 4.4 14.8 1.0
CD2 G:TYR147 4.4 14.3 1.0
CG2 G:VAL201 4.4 18.1 1.0
CG1 G:VAL201 4.4 16.9 1.0
CB G:PRO192 4.4 15.3 1.0
C7N G:NAP257 4.4 23.2 1.0
CG G:TYR147 4.5 12.5 1.0
C8 G:TCL258 4.6 19.2 1.0
C5N G:NAP257 4.6 27.1 1.0
C3N G:NAP257 4.6 34.8 1.0
CB G:VAL201 4.7 16.6 1.0
CE1 G:TYR157 5.0 13.8 1.0

Chlorine binding site 9 out of 12 in 3gr6

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Chlorine binding site 9 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl258

b:26.5
occ:1.00
 CL16 G:TCL258 0.0 26.5 1.0
C9 G:TCL258 1.8 19.6 1.0
OH G:TYR157 2.2 11.1 1.0
O2D G:NAP257 2.7 13.9 1.0
C10 G:TCL258 2.8 19.4 1.0
C8 G:TCL258 2.9 19.2 1.0
O7 G:TCL258 3.1 18.6 1.0
CZ G:TYR157 3.2 13.0 1.0
CE1 G:TYR157 3.4 13.8 1.0
C2D G:NAP257 3.5 14.3 1.0
CE G:LYS164 3.6 2.0 1.0
C5 G:TCL258 3.6 21.0 1.0
O17 G:TCL258 3.7 32.1 1.0
C6 G:TCL258 3.8 21.8 1.0
N1N G:NAP257 3.9 21.6 1.0
CG G:MET160 3.9 17.8 1.0
C1D G:NAP257 4.0 18.2 1.0
C11 G:TCL258 4.1 19.3 1.0
C13 G:TCL258 4.1 20.2 1.0
C2N G:NAP257 4.3 28.4 1.0
NZ G:LYS164 4.4 8.9 1.0
CB G:TYR147 4.4 11.1 1.0
CE2 G:TYR157 4.5 10.4 1.0
C4 G:TCL258 4.5 22.6 1.0
C6N G:NAP257 4.5 22.1 1.0
SD G:MET160 4.6 16.4 1.0
C12 G:TCL258 4.6 21.2 1.0
CE G:MET160 4.7 16.4 1.0
CD1 G:TYR157 4.8 16.6 1.0
C3N G:NAP257 4.8 34.8 1.0
CD G:LYS164 4.8 5.2 1.0
C3D G:NAP257 4.8 11.9 1.0
C1 G:TCL258 4.9 19.3 1.0
CG G:LYS164 4.9 4.7 1.0
C5N G:NAP257 4.9 27.1 1.0
CG G:TYR147 5.0 12.5 1.0

Chlorine binding site 10 out of 12 in 3gr6

Go back to Chlorine Binding Sites List in 3gr6
Chlorine binding site 10 out of 12 in the Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of the Staphylococcus Aureus Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nadp and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl258

b:34.3
occ:1.00
 CL14 J:TCL258 0.0 34.3 1.0
C2 J:TCL258 1.8 29.6 1.0
C1 J:TCL258 2.8 30.2 1.0
C3 J:TCL258 2.8 27.4 1.0
O J:ALA97 3.0 29.3 1.0
N J:ALA97 3.0 29.3 1.0
CE J:MET160 3.7 14.4 1.0
C J:ALA97 3.8 30.7 1.0
CA J:ALA97 3.8 29.2 1.0
C J:PHE96 3.9 27.2 1.0
CA J:PHE96 4.0 26.6 1.0
C6 J:TCL258 4.1 30.5 1.0
C4 J:TCL258 4.1 28.8 1.0
CD1 J:LEU102 4.1 38.6 1.0
CB J:ALA97 4.1 27.9 1.0
CD1 J:PHE96 4.4 35.1 1.0
C5 J:TCL258 4.6 29.6 1.0
CG J:PHE96 4.9 31.3 1.0
CE1 J:PHE96 4.9 36.5 1.0
N J:PHE96 4.9 24.5 1.0
CB J:PHE96 5.0 27.8 1.0

Reference:

A.Priyadarshi, E.E.Kim, K.Y.Hwang. Structural Insights Into Staphylococcus Aureus Enoyl-Acp Reductase (Fabi), in Complex with Nadp and Triclosan. Proteins V. 78 480 2010.
ISSN: ISSN 0887-3585
PubMed: 19768684
DOI: 10.1002/PROT.22581
Page generated: Sat Jul 20 20:28:03 2024

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