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Chlorine in PDB 4nr0: Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan

Enzymatic activity of Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan

All present enzymatic activity of Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan, PDB code: 4nr0 was solved by Y.M.Chi, J.H.Lee, A.K.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.69 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 64.784, 107.573, 73.517, 90.00, 116.16, 90.00
R / Rfree (%) 14.6 / 17.8

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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan (pdb code 4nr0). 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan, PDB code: 4nr0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 4nr0

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Chlorine binding site 1 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:13.8
occ:1.00
 CL14 A:TCL302 0.0 13.8 1.0
C2 A:TCL302 1.7 10.7 1.0
C1 A:TCL302 2.7 14.4 1.0
C3 A:TCL302 2.7 15.0 1.0
N7N A:NAD301 3.4 7.0 1.0
CZ A:TYR149 3.5 19.9 1.0
CE1 A:TYR149 3.7 12.6 1.0
CE2 A:TYR149 3.7 16.3 1.0
CE1 A:PHE206 3.8 15.0 1.0
OH A:TYR149 3.9 24.2 1.0
C6 A:TCL302 4.0 12.2 1.0
C4 A:TCL302 4.0 12.5 1.0
CD1 A:TYR149 4.0 13.1 1.0
C4N A:NAD301 4.1 14.2 1.0
SD A:MET209 4.1 24.2 1.0
CD2 A:TYR149 4.1 11.7 1.0
CA A:PRO194 4.2 12.5 1.0
CD1 A:PHE206 4.2 18.0 1.0
CB A:PRO194 4.2 13.5 1.0
C7N A:NAD301 4.3 13.5 1.0
CG A:TYR149 4.3 11.2 1.0
C3N A:NAD301 4.4 11.5 1.0
C5 A:TCL302 4.5 11.3 1.0
C5N A:NAD301 4.8 11.9 1.0
N A:PRO194 4.9 11.7 1.0
CD1 A:ILE203 4.9 20.0 1.0
CE1 A:TYR159 4.9 10.5 1.0

Chlorine binding site 2 out of 12 in 4nr0

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Chlorine binding site 2 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:17.7
occ:1.00
 CL15 A:TCL302 0.0 17.7 1.0
C11 A:TCL302 1.7 13.6 1.0
C10 A:TCL302 2.7 12.3 1.0
C12 A:TCL302 2.7 15.7 1.0
N A:ALA97 3.3 14.1 1.0
O A:HOH431 3.4 15.4 1.0
O A:ALA97 3.4 14.2 1.0
O A:HOH575 3.4 24.4 1.0
CD1 A:LEU102 3.7 14.0 1.0
CA A:PHE96 4.0 12.6 1.0
C9 A:TCL302 4.0 16.1 1.0
C13 A:TCL302 4.0 14.4 1.0
C A:PHE96 4.1 15.2 1.0
O A:HOH583 4.1 24.8 1.0
CA A:ALA97 4.2 13.1 1.0
C A:ALA97 4.2 13.8 1.0
CD1 A:PHE96 4.3 16.5 1.0
CB A:ALA97 4.5 16.6 1.0
C8 A:TCL302 4.5 14.6 1.0
O A:HOH579 4.5 31.1 1.0
CG A:PHE96 4.8 15.3 1.0
CE1 A:PHE96 4.8 17.5 1.0
N A:PHE96 4.8 12.9 1.0
CB A:PHE96 4.9 15.0 1.0
CG A:LEU102 5.0 15.1 1.0

Chlorine binding site 3 out of 12 in 4nr0

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Chlorine binding site 3 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:18.2
occ:1.00
 CL16 A:TCL302 0.0 18.2 1.0
C9 A:TCL302 1.7 16.1 1.0
C10 A:TCL302 2.7 12.3 1.0
C8 A:TCL302 2.7 14.6 1.0
O7 A:TCL302 2.9 10.3 1.0
CB A:ALA199 3.5 13.2 1.0
O A:GLY95 3.5 16.5 1.0
CA A:GLY95 3.6 13.5 1.0
O5D A:NAD301 3.6 10.4 1.0
C3D A:NAD301 3.6 12.6 1.0
N A:GLY95 3.6 12.9 1.0
C2D A:NAD301 3.7 12.8 1.0
C A:GLY95 3.7 15.4 1.0
O2D A:NAD301 3.8 11.2 1.0
C5B A:NAD301 3.9 11.6 1.0
C11 A:TCL302 4.0 13.6 1.0
C13 A:TCL302 4.0 14.4 1.0
C5 A:TCL302 4.3 11.3 1.0
O A:HOH518 4.3 23.8 1.0
O3 A:NAD301 4.4 12.1 1.0
C5D A:NAD301 4.5 10.5 1.0
O3D A:NAD301 4.5 12.6 1.0
C12 A:TCL302 4.5 15.7 1.0
C A:VAL94 4.5 13.8 1.0
C4D A:NAD301 4.6 13.2 1.0
PN A:NAD301 4.6 11.8 1.0
N A:PHE96 4.7 12.9 1.0
O4B A:NAD301 4.7 13.3 1.0
O5B A:NAD301 4.9 11.7 1.0
O17 A:TCL302 4.9 12.3 1.0
C1D A:NAD301 4.9 11.5 1.0
CA A:ALA199 4.9 13.9 1.0
O1N A:NAD301 5.0 11.5 1.0
C4B A:NAD301 5.0 12.1 1.0

Chlorine binding site 4 out of 12 in 4nr0

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Chlorine binding site 4 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:14.3
occ:1.00
 CL14 B:TCL302 0.0 14.3 1.0
C2 B:TCL302 1.7 12.9 1.0
C3 B:TCL302 2.7 14.0 1.0
C1 B:TCL302 2.7 13.9 1.0
O7N B:NAD301 3.5 12.4 1.0
CZ B:TYR149 3.5 19.0 1.0
CE1 B:TYR149 3.7 13.6 1.0
CE2 B:TYR149 3.8 15.3 1.0
CE1 B:PHE206 3.8 14.1 1.0
OH B:TYR149 3.9 21.1 1.0
C6 B:TCL302 4.0 11.9 1.0
C4 B:TCL302 4.0 12.6 1.0
SD B:MET209 4.0 26.2 1.0
CD1 B:TYR149 4.0 11.6 1.0
C4N B:NAD301 4.1 11.0 1.0
CD2 B:TYR149 4.2 12.9 1.0
C7N B:NAD301 4.2 11.5 1.0
CB B:PRO194 4.2 14.0 1.0
CD1 B:PHE206 4.2 16.7 1.0
CA B:PRO194 4.2 12.6 1.0
CG B:TYR149 4.3 11.5 1.0
C3N B:NAD301 4.3 10.1 1.0
C5 B:TCL302 4.5 10.4 1.0
C5N B:NAD301 4.8 12.0 1.0
N B:PRO194 4.9 11.0 1.0
CD1 B:ILE203 5.0 20.7 1.0
CE1 B:TYR159 5.0 11.8 1.0

Chlorine binding site 5 out of 12 in 4nr0

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Chlorine binding site 5 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:16.6
occ:1.00
 CL15 B:TCL302 0.0 16.6 1.0
C11 B:TCL302 1.7 15.0 1.0
C10 B:TCL302 2.7 12.3 1.0
C12 B:TCL302 2.8 14.9 1.0
N B:ALA97 3.3 13.1 1.0
O B:HOH460 3.3 19.5 1.0
O B:ALA97 3.4 14.3 1.0
O B:HOH545 3.5 24.9 1.0
CD1 B:LEU102 3.8 14.8 1.0
CA B:PHE96 3.9 12.8 1.0
C9 B:TCL302 4.0 14.9 1.0
O B:HOH523 4.0 22.6 1.0
C13 B:TCL302 4.1 14.4 1.0
C B:PHE96 4.1 16.2 1.0
CD1 B:PHE96 4.2 16.8 1.0
C B:ALA97 4.2 13.5 1.0
CA B:ALA97 4.2 11.8 1.0
C8 B:TCL302 4.5 11.2 1.0
O B:HOH540 4.5 28.1 1.0
CB B:ALA97 4.5 13.5 1.0
CG B:PHE96 4.7 14.5 1.0
CE1 B:PHE96 4.7 16.4 1.0
N B:PHE96 4.7 14.1 1.0
CB B:PHE96 4.8 13.9 1.0
O B:HOH504 4.9 21.7 1.0
O B:GLY95 4.9 15.7 1.0

Chlorine binding site 6 out of 12 in 4nr0

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Chlorine binding site 6 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:17.7
occ:1.00
 CL16 B:TCL302 0.0 17.7 1.0
C9 B:TCL302 1.7 14.9 1.0
C10 B:TCL302 2.7 12.3 1.0
C8 B:TCL302 2.7 11.2 1.0
O7 B:TCL302 2.9 11.3 1.0
C5D B:NAD301 3.4 19.4 1.0
O B:GLY95 3.4 15.7 1.0
CB B:ALA199 3.5 13.6 1.0
N B:GLY95 3.6 11.1 1.0
CA B:GLY95 3.6 13.9 1.0
C3D B:NAD301 3.6 12.4 1.0
C B:GLY95 3.7 14.7 1.0
C2D B:NAD301 3.7 13.1 1.0
O2D B:NAD301 3.9 11.0 1.0
O5D B:NAD301 3.9 15.8 1.0
C5B B:NAD301 3.9 11.5 1.0
C11 B:TCL302 4.0 15.0 1.0
C13 B:TCL302 4.0 14.4 1.0
O B:HOH504 4.2 21.7 1.0
C5 B:TCL302 4.3 10.4 1.0
C4D B:NAD301 4.3 15.0 1.0
C B:VAL94 4.4 11.9 1.0
C12 B:TCL302 4.5 14.9 1.0
O3 B:NAD301 4.5 13.3 1.0
O3D B:NAD301 4.6 13.3 1.0
N B:PHE96 4.7 14.1 1.0
O4B B:NAD301 4.7 13.4 1.0
PN B:NAD301 4.8 10.9 1.0
O5B B:NAD301 4.9 15.8 1.0
C4B B:NAD301 4.9 12.1 1.0
O1N B:NAD301 4.9 13.4 1.0
C1D B:NAD301 5.0 13.8 1.0
O17 B:TCL302 5.0 11.9 1.0
CA B:ALA199 5.0 12.7 1.0

Chlorine binding site 7 out of 12 in 4nr0

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Chlorine binding site 7 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:16.9
occ:1.00
 CL14 C:TCL302 0.0 16.9 1.0
C2 C:TCL302 1.7 17.4 1.0
C1 C:TCL302 2.7 13.6 1.0
C3 C:TCL302 2.7 15.0 1.0
CE C:MET209 3.4 28.0 1.0
CZ C:TYR149 3.6 20.9 1.0
O7N C:NAD301 3.6 15.1 1.0
CE1 C:TYR149 3.6 16.7 1.0
CE2 C:TYR149 3.8 18.2 1.0
OH C:TYR149 4.0 26.2 1.0
CD1 C:TYR149 4.0 13.6 1.0
CE1 C:PHE206 4.0 22.4 1.0
C6 C:TCL302 4.0 15.2 1.0
C4 C:TCL302 4.0 16.2 1.0
CB C:PRO194 4.1 18.9 1.0
C4N C:NAD301 4.1 14.4 1.0
CD2 C:TYR149 4.2 15.3 1.0
CA C:PRO194 4.2 15.0 1.0
C7N C:NAD301 4.2 16.5 1.0
CG C:TYR149 4.3 14.8 1.0
CD1 C:PHE206 4.4 25.0 1.0
C3N C:NAD301 4.4 15.2 1.0
C5 C:TCL302 4.5 13.7 1.0
SD C:MET209 4.6 42.9 1.0
N C:PRO194 4.8 13.8 1.0
C5N C:NAD301 4.9 13.3 1.0

Chlorine binding site 8 out of 12 in 4nr0

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Chlorine binding site 8 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:21.4
occ:1.00
 CL15 C:TCL302 0.0 21.4 1.0
C11 C:TCL302 1.7 18.5 1.0
C10 C:TCL302 2.7 18.9 1.0
C12 C:TCL302 2.7 21.3 1.0
N C:ALA97 3.3 17.6 1.0
O C:HOH489 3.3 25.3 1.0
O C:ALA97 3.4 20.6 1.0
CD1 C:LEU102 3.7 22.6 1.0
O C:HOH537 3.7 28.3 1.0
CA C:PHE96 3.9 18.4 1.0
C9 C:TCL302 4.0 16.6 1.0
C C:PHE96 4.0 19.5 1.0
C13 C:TCL302 4.0 16.0 1.0
O C:HOH564 4.0 29.5 1.0
CA C:ALA97 4.1 18.5 1.0
C C:ALA97 4.2 19.9 1.0
CB C:ALA97 4.3 18.8 1.0
CD1 C:PHE96 4.5 19.4 1.0
C8 C:TCL302 4.5 15.2 1.0
N C:PHE96 4.7 17.6 1.0
CG C:MET162 4.9 20.2 1.0
CG C:PHE96 4.9 18.4 1.0
CG C:LEU102 4.9 19.3 1.0
SD C:MET162 4.9 22.9 1.0
CB C:PHE96 4.9 17.5 1.0
O C:GLY95 5.0 15.7 1.0

Chlorine binding site 9 out of 12 in 4nr0

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Chlorine binding site 9 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:17.4
occ:1.00
 CL16 C:TCL302 0.0 17.4 1.0
C9 C:TCL302 1.7 16.6 1.0
C8 C:TCL302 2.7 15.2 1.0
C10 C:TCL302 2.7 18.9 1.0
O7 C:TCL302 2.8 13.2 1.0
C5D C:NAD301 3.2 19.1 1.0
CB C:ALA199 3.5 17.3 1.0
O C:GLY95 3.5 15.7 1.0
C3D C:NAD301 3.6 12.5 1.0
CA C:GLY95 3.6 16.1 1.0
C2D C:NAD301 3.6 14.3 1.0
N C:GLY95 3.7 16.8 1.0
C C:GLY95 3.7 18.0 1.0
C5B C:NAD301 3.9 13.8 1.0
O2D C:NAD301 3.9 13.3 1.0
C11 C:TCL302 4.0 18.5 1.0
C13 C:TCL302 4.0 16.0 1.0
O5D C:NAD301 4.2 25.7 1.0
O C:HOH514 4.2 22.3 1.0
C5 C:TCL302 4.2 13.7 1.0
C4D C:NAD301 4.2 19.2 1.0
O3 C:NAD301 4.3 18.5 1.0
C12 C:TCL302 4.5 21.3 1.0
PN C:NAD301 4.6 16.8 1.0
O3D C:NAD301 4.6 13.5 1.0
C C:VAL94 4.7 14.6 1.0
O4B C:NAD301 4.7 15.8 1.0
N C:PHE96 4.8 17.6 1.0
O2N C:NAD301 4.8 17.0 1.0
C1D C:NAD301 4.8 15.2 1.0
O5B C:NAD301 4.8 16.5 1.0
C4B C:NAD301 4.9 16.6 1.0
O17 C:TCL302 4.9 13.0 1.0
CA C:ALA199 5.0 19.8 1.0

Chlorine binding site 10 out of 12 in 4nr0

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Chlorine binding site 10 out of 12 in the Crystal Structure of the Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ 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 Pseudomonas Aeruginosa Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:17.4
occ:1.00
 CL14 D:TCL302 0.0 17.4 1.0
C2 D:TCL302 1.7 17.1 1.0
C1 D:TCL302 2.7 14.6 1.0
C3 D:TCL302 2.7 15.3 1.0
O7N D:NAD301 3.5 15.0 1.0
CZ D:TYR149 3.6 21.7 1.0
CE1 D:TYR149 3.6 17.6 1.0
CE D:MET209 3.8 27.9 1.0
CE2 D:TYR149 3.9 20.0 1.0
CD1 D:TYR149 4.0 15.1 1.0
OH D:TYR149 4.0 27.1 1.0
C6 D:TCL302 4.0 16.4 1.0
C4 D:TCL302 4.0 14.4 1.0
CE1 D:PHE206 4.0 21.3 1.0
C4N D:NAD301 4.1 14.3 1.0
CB D:PRO194 4.1 18.1 1.0
C7N D:NAD301 4.2 15.9 1.0
CA D:PRO194 4.2 15.6 1.0
CD2 D:TYR149 4.2 15.6 1.0
CG D:TYR149 4.3 15.8 1.0
C3N D:NAD301 4.3 15.9 1.0
CD1 D:PHE206 4.4 22.3 1.0
C5 D:TCL302 4.5 14.6 1.0
SD D:MET209 4.5 41.9 1.0
N D:PRO194 4.8 16.3 1.0
C5N D:NAD301 4.9 12.9 1.0
CD1 D:ILE203 5.0 22.8 1.0

Reference:

Y.M.Chi, J.H.Lee, A.K.Park. Crystal Structures of Pseudomonas Aeruginosa Enoyl-Acp Reductase (Fabi) in the Presence and Absence of Nad+ and Triclosan To Be Published.
Page generated: Fri Jul 11 19:42:21 2025

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