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Chlorine in PDB 4m89: Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan

Enzymatic activity of Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan

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

Protein crystallography data

The structure of Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan, PDB code: 4m89 was solved by J.D.Nanson, J.K.Forwood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.06 / 1.90
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 90.770, 90.770, 241.270, 90.00, 90.00, 120.00
R / Rfree (%) 16.7 / 18.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan (pdb code 4m89). 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 Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan, PDB code: 4m89:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4m89

Go back to Chlorine Binding Sites List in 4m89
Chlorine binding site 1 out of 6 in the Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis 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 Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:12.4
occ:1.00
 CL14 A:TCL302 0.0 12.4 1.0
C2 A:TCL302 1.8 11.3 1.0
C3 A:TCL302 2.7 11.2 1.0
C1 A:TCL302 2.8 11.1 1.0
O7N A:NAD301 3.6 8.6 1.0
CE1 A:TYR147 3.7 11.0 1.0
CZ A:TYR147 3.7 11.2 1.0
CE1 A:PHE204 3.8 20.2 1.0
CD1 A:TYR147 3.9 10.6 1.0
CE2 A:TYR147 4.0 11.1 1.0
C4 A:TCL302 4.0 11.1 1.0
C6 A:TCL302 4.0 10.9 1.0
CB A:PRO192 4.0 12.6 1.0
C4N A:NAD301 4.1 8.2 1.0
CD1 A:ILE201 4.1 20.0 1.0
CA A:PRO192 4.1 12.3 1.0
OH A:TYR147 4.2 12.0 1.0
CD2 A:TYR147 4.2 10.7 1.0
CG A:TYR147 4.2 10.4 1.0
C7N A:NAD301 4.2 8.5 1.0
C3N A:NAD301 4.4 8.2 1.0
CD2 A:LEU207 4.4 28.9 1.0
CD1 A:PHE204 4.4 20.8 1.0
C5 A:TCL302 4.5 11.3 1.0
CD1 A:LEU207 4.5 28.9 1.0
N A:PRO192 4.7 11.9 1.0
CZ A:PHE204 4.8 20.3 1.0
C5N A:NAD301 4.8 8.0 1.0
CE1 A:TYR157 5.0 11.2 1.0
CG A:PRO192 5.0 12.5 1.0

Chlorine binding site 2 out of 6 in 4m89

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Chlorine binding site 2 out of 6 in the Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis 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 Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:17.3
occ:1.00
 CL15 A:TCL302 0.0 17.3 1.0
C11 A:TCL302 1.8 14.9 1.0
C10 A:TCL302 2.7 15.0 1.0
C12 A:TCL302 2.7 14.4 1.0
O A:ALA95 3.2 15.6 1.0
O A:HOH517 3.2 30.9 1.0
N A:ALA95 3.3 14.6 1.0
O A:HOH499 3.5 21.9 1.0
CD1 A:LEU100 3.6 19.2 1.0
C9 A:TCL302 4.0 14.4 1.0
C A:ALA95 4.0 15.8 1.0
C13 A:TCL302 4.0 13.8 1.0
CA A:ALA95 4.1 15.0 1.0
C A:PHE94 4.1 14.5 1.0
CA A:PHE94 4.1 14.7 1.0
CB A:ALA95 4.3 14.8 1.0
CD1 A:PHE94 4.5 17.7 1.0
C8 A:TCL302 4.6 13.4 1.0
O A:ALA197 4.8 16.6 1.0
CG A:LEU100 4.8 19.1 1.0
N A:PHE94 4.9 13.7 1.0
CG A:PHE94 5.0 17.0 1.0
CG A:MET160 5.0 14.9 1.0
CE1 A:PHE94 5.0 18.5 1.0

Chlorine binding site 3 out of 6 in 4m89

Go back to Chlorine Binding Sites List in 4m89
Chlorine binding site 3 out of 6 in the Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis 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 Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:16.6
occ:1.00
 CL16 A:TCL302 0.0 16.6 1.0
C9 A:TCL302 1.8 14.4 1.0
C10 A:TCL302 2.7 15.0 1.0
C8 A:TCL302 2.8 13.4 1.0
O7 A:TCL302 3.0 12.3 1.0
O A:GLY93 3.4 12.8 1.0
C2D A:NAD301 3.4 8.1 1.0
C3D A:NAD301 3.4 8.3 1.0
CA A:GLY93 3.5 12.4 1.0
CB A:ALA197 3.5 16.1 1.0
O2D A:NAD301 3.5 8.1 1.0
N A:GLY93 3.6 12.0 1.0
C A:GLY93 3.6 13.0 1.0
O5D A:NAD301 3.7 8.8 1.0
C5B A:NAD301 3.9 9.6 1.0
C11 A:TCL302 4.0 14.9 1.0
C13 A:TCL302 4.0 13.8 1.0
O A:HOH486 4.2 21.3 1.0
O3D A:NAD301 4.3 8.6 1.0
C5 A:TCL302 4.3 11.3 1.0
C A:ILE92 4.4 11.7 1.0
C5D A:NAD301 4.5 8.4 1.0
C4D A:NAD301 4.5 8.2 1.0
C12 A:TCL302 4.5 14.4 1.0
N A:PHE94 4.6 13.7 1.0
O3 A:NAD301 4.6 9.7 1.0
O4B A:NAD301 4.6 9.6 1.0
O17 A:TCL302 4.8 10.7 1.0
PN A:NAD301 4.8 9.5 1.0
C1D A:NAD301 4.8 8.1 1.0
O5B A:NAD301 4.9 9.8 1.0
C4B A:NAD301 4.9 9.6 1.0
CA A:ALA197 5.0 16.3 1.0

Chlorine binding site 4 out of 6 in 4m89

Go back to Chlorine Binding Sites List in 4m89
Chlorine binding site 4 out of 6 in the Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis 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 Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:16.1
occ:1.00
 CL14 B:TCL302 0.0 16.1 1.0
C2 B:TCL302 1.8 14.4 1.0
C1 B:TCL302 2.7 14.3 1.0
C3 B:TCL302 2.7 14.2 1.0
O7N B:NAD301 3.5 11.1 1.0
CZ B:TYR147 3.7 12.8 1.0
CE1 B:TYR147 3.7 12.5 1.0
CE1 B:PHE204 3.8 24.5 1.0
CE2 B:TYR147 3.9 12.6 1.0
CD1 B:TYR147 3.9 11.9 1.0
C6 B:TCL302 4.0 13.9 1.0
C4N B:NAD301 4.0 10.2 1.0
C4 B:TCL302 4.0 14.0 1.0
CD1 B:ILE201 4.0 24.6 1.0
CD2 B:TYR147 4.1 12.0 1.0
CG B:TYR147 4.1 11.6 1.0
OH B:TYR147 4.2 14.1 1.0
CB B:PRO192 4.2 12.9 1.0
C7N B:NAD301 4.2 10.6 1.0
CA B:PRO192 4.2 12.9 1.0
C3N B:NAD301 4.3 10.5 1.0
CD1 B:PHE204 4.3 25.0 1.0
C5 B:TCL302 4.5 14.3 1.0
CD1 B:LEU207 4.5 33.0 1.0
C5N B:NAD301 4.8 10.2 1.0
N B:PRO192 4.8 12.3 1.0
CZ B:PHE204 4.8 24.4 1.0
CE1 B:TYR157 5.0 11.2 1.0

Chlorine binding site 5 out of 6 in 4m89

Go back to Chlorine Binding Sites List in 4m89
Chlorine binding site 5 out of 6 in the Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis 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 Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:22.6
occ:1.00
 CL15 B:TCL302 0.0 22.6 1.0
C11 B:TCL302 1.8 19.7 1.0
C10 B:TCL302 2.7 19.4 1.0
C12 B:TCL302 2.8 18.6 1.0
O B:ALA95 3.1 17.1 1.0
O B:HOH523 3.2 28.8 1.0
N B:ALA95 3.3 16.3 1.0
CD1 B:LEU100 3.5 21.6 1.0
C B:ALA95 4.0 17.2 1.0
C9 B:TCL302 4.0 18.5 1.0
C13 B:TCL302 4.1 17.9 1.0
CA B:ALA95 4.1 16.4 1.0
C B:PHE94 4.1 16.3 1.0
CA B:PHE94 4.2 16.6 1.0
CB B:ALA95 4.3 16.1 1.0
C8 B:TCL302 4.6 17.2 1.0
CD1 B:PHE94 4.6 18.7 1.0
CG B:LEU100 4.7 21.2 1.0
O B:ALA197 4.9 22.3 1.0
N B:PHE94 5.0 16.0 1.0
CG B:MET160 5.0 16.6 1.0

Chlorine binding site 6 out of 6 in 4m89

Go back to Chlorine Binding Sites List in 4m89
Chlorine binding site 6 out of 6 in the Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis 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 Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:20.8
occ:1.00
 CL16 B:TCL302 0.0 20.8 1.0
C9 B:TCL302 1.8 18.5 1.0
C10 B:TCL302 2.7 19.4 1.0
C8 B:TCL302 2.8 17.2 1.0
O7 B:TCL302 3.0 15.5 1.0
C3D B:NAD301 3.4 11.9 1.0
O B:GLY93 3.4 15.4 1.0
C2D B:NAD301 3.4 11.6 1.0
O2D B:NAD301 3.5 11.6 1.0
CB B:ALA197 3.5 22.0 1.0
CA B:GLY93 3.6 15.7 1.0
N B:GLY93 3.7 15.7 1.0
C B:GLY93 3.7 15.9 1.0
O5D B:NAD301 3.7 13.4 1.0
C5B B:NAD301 3.9 15.0 1.0
C11 B:TCL302 4.0 19.7 1.0
C13 B:TCL302 4.1 17.9 1.0
O B:HOH467 4.1 19.7 1.0
O3D B:NAD301 4.3 11.6 1.0
C5 B:TCL302 4.3 14.3 1.0
O3 B:NAD301 4.4 14.7 1.0
C5D B:NAD301 4.5 12.8 1.0
C B:ILE92 4.5 15.8 1.0
C4D B:NAD301 4.5 12.1 1.0
C12 B:TCL302 4.5 18.6 1.0
N B:PHE94 4.6 16.0 1.0
O4B B:NAD301 4.6 14.8 1.0
PN B:NAD301 4.8 14.3 1.0
O17 B:TCL302 4.8 13.6 1.0
O5B B:NAD301 4.9 15.2 1.0
C4B B:NAD301 4.9 14.8 1.0
C1D B:NAD301 4.9 11.2 1.0
CA B:ALA197 5.0 22.3 1.0

Reference:

J.D.Nanson, J.K.Forwood. Crystal Structure of Enoyl-Acyl Carrier Protein Reductase (Fabi) From Neisseria Meningitidis in Complex with Nad+ and Triclosan To Be Published.
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