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Chlorine in PDB 1zw1: Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives

Enzymatic activity of Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives

All present enzymatic activity of Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives:
1.3.1.9;

Protein crystallography data

The structure of Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives, PDB code: 1zw1 was solved by J.S.Freundlich, J.W.Anderson, D.Sarantakis, H.M.Shieh, M.Yu, E.Lucumi, M.Kuo, G.A.Schiehser, D.P.Jacobus, W.R.Jacobs Jr., D.A.Fidock, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.72 / 2.90
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.266, 131.266, 82.897, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 29.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives (pdb code 1zw1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives, PDB code: 1zw1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1zw1

Go back to Chlorine Binding Sites List in 1zw1
Chlorine binding site 1 out of 4 in the Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:13.7
occ:1.00
 CL13 A:TN5500 0.0 13.7 1.0
C12 A:TN5500 1.6 16.2 1.0
C11 A:TN5500 2.7 18.3 1.0
C7 A:TN5500 2.7 19.6 1.0
CZ A:TYR267 3.3 8.9 1.0
CE1 A:TYR267 3.6 8.5 1.0
OH A:TYR267 3.6 10.3 1.0
CE2 A:PHE368 3.6 33.9 1.0
CE2 A:TYR267 3.7 8.2 1.0
O7N A:NAD450 3.9 33.3 1.0
CZ A:PHE368 3.9 33.9 1.0
C10 A:TN5500 4.1 19.2 1.0
C8 A:TN5500 4.1 19.8 1.0
CD1 A:TYR267 4.1 9.5 1.0
CD2 A:TYR267 4.2 9.6 1.0
C4N A:NAD450 4.4 31.4 1.0
CG A:TYR267 4.5 10.0 1.0
C7N A:NAD450 4.5 31.7 1.0
CA A:PRO314 4.5 21.9 1.0
C9 A:TN5500 4.7 20.2 1.0
CB A:ALA372 4.7 25.4 1.0
CD2 A:PHE368 4.7 34.5 1.0
C3N A:NAD450 4.7 31.1 1.0
N A:PRO314 4.9 21.9 1.0
CB A:PRO314 5.0 22.6 1.0

Chlorine binding site 2 out of 4 in 1zw1

Go back to Chlorine Binding Sites List in 1zw1
Chlorine binding site 2 out of 4 in the Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:9.2
occ:1.00
 CL14 A:TN5500 0.0 9.2 1.0
C2 A:TN5500 1.7 17.9 1.0
C3 A:TN5500 2.8 19.5 1.0
C1 A:TN5500 2.9 19.8 1.0
O1 A:TN5500 3.1 21.1 1.0
CB A:ALA319 3.3 36.9 1.0
O5D A:NAD450 3.4 31.1 1.0
C3D A:NAD450 3.6 31.5 1.0
C5B A:NAD450 3.6 47.3 1.0
C2D A:NAD450 3.6 30.8 1.0
CB A:ALA217 3.7 20.3 1.0
O A:ALA217 3.8 20.3 1.0
O2N A:NAD450 3.9 32.9 1.0
O2D A:NAD450 3.9 31.0 1.0
O3 A:NAD450 4.0 38.6 1.0
N A:ALA217 4.0 20.6 1.0
C A:ALA217 4.1 20.6 1.0
CA A:ALA217 4.1 20.5 1.0
PN A:NAD450 4.2 32.4 1.0
C4 A:TN5500 4.2 20.0 1.0
C6 A:TN5500 4.3 20.5 1.0
O5B A:NAD450 4.3 44.6 1.0
C5D A:NAD450 4.4 31.1 1.0
O3D A:NAD450 4.5 30.6 1.0
C9 A:TN5500 4.5 20.2 1.0
C4D A:NAD450 4.6 31.6 1.0
PA A:NAD450 4.7 42.3 1.0
C5 A:TN5500 4.7 20.3 1.0
CA A:ALA319 4.7 36.8 1.0
O2A A:NAD450 4.8 40.6 1.0
C4B A:NAD450 4.8 49.1 1.0
O4B A:NAD450 4.9 51.5 1.0
C A:LEU216 4.9 19.0 1.0

Chlorine binding site 3 out of 4 in 1zw1

Go back to Chlorine Binding Sites List in 1zw1
Chlorine binding site 3 out of 4 in the Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:25.9
occ:1.00
 CL13 B:TN5501 0.0 25.9 1.0
C12 B:TN5501 1.6 28.7 1.0
C11 B:TN5501 2.7 31.0 1.0
C7 B:TN5501 2.7 30.0 1.0
CZ B:TYR267 3.4 19.3 1.0
CE2 B:PHE368 3.6 43.4 1.0
CE1 B:TYR267 3.6 16.1 1.0
CE2 B:TYR267 3.6 17.7 1.0
OH B:TYR267 3.8 21.4 1.0
O7N B:NAD451 4.0 29.5 1.0
CD1 B:TYR267 4.0 13.2 1.0
CD2 B:TYR267 4.0 15.2 1.0
C10 B:TN5501 4.1 31.6 1.0
C8 B:TN5501 4.1 30.1 1.0
CZ B:PHE368 4.2 45.0 1.0
C4N B:NAD451 4.2 24.5 1.0
CG B:TYR267 4.2 15.0 1.0
CD1 B:ILE369 4.5 41.5 1.0
C7N B:NAD451 4.5 27.7 1.0
CD2 B:PHE368 4.6 45.4 1.0
CB B:PRO314 4.6 13.6 1.0
C3N B:NAD451 4.6 26.8 1.0
C9 B:TN5501 4.7 31.1 1.0
CA B:PRO314 4.8 13.8 1.0
C5N B:NAD451 4.9 24.3 1.0

Chlorine binding site 4 out of 4 in 1zw1

Go back to Chlorine Binding Sites List in 1zw1
Chlorine binding site 4 out of 4 in the Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase. Part 1:4'-Substituted Triclosan Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:30.3
occ:1.00
 CL14 B:TN5501 0.0 30.3 1.0
C2 B:TN5501 1.7 30.9 1.0
C3 B:TN5501 2.7 31.9 1.0
C1 B:TN5501 2.8 30.8 1.0
O1 B:TN5501 3.1 31.5 1.0
O5D B:NAD451 3.4 28.4 1.0
CB B:ALA217 3.5 22.0 1.0
CB B:ALA319 3.6 42.5 1.0
O B:ALA217 3.6 26.9 1.0
C3D B:NAD451 3.7 23.3 1.0
C2D B:NAD451 3.7 23.7 1.0
N B:ALA217 3.8 23.1 1.0
C5B B:NAD451 3.9 29.1 1.0
CA B:ALA217 4.0 23.0 1.0
C B:ALA217 4.0 25.4 1.0
O3 B:NAD451 4.1 29.8 1.0
O2D B:NAD451 4.1 20.0 1.0
C4 B:TN5501 4.2 33.1 1.0
C5D B:NAD451 4.2 26.0 1.0
C6 B:TN5501 4.2 31.7 1.0
O2N B:NAD451 4.3 30.6 1.0
PN B:NAD451 4.4 29.9 1.0
O5B B:NAD451 4.4 28.4 1.0
C9 B:TN5501 4.5 31.1 1.0
C4D B:NAD451 4.5 24.3 1.0
C B:LEU216 4.6 23.6 1.0
C5 B:TN5501 4.7 33.5 1.0
O3D B:NAD451 4.7 24.2 1.0
PA B:NAD451 4.8 29.4 1.0
O2A B:NAD451 4.8 29.7 1.0
CE B:MET281 4.9 21.6 1.0
C1D B:NAD451 5.0 24.2 1.0

Reference:

J.S.Freundlich, J.W.Anderson, D.Sarantakis, H.M.Shieh, M.Yu, J.C.Valderramos, E.Lucumi, M.Kuo, W.R.Jacobs, D.A.Fidock, G.A.Schiehser, D.P.Jacobus, J.C.Sacchettini. Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acyl Carrier Protein Reductase. Part 1: 4'-Substituted Triclosan Derivatives. Bioorg.Med.Chem.Lett. V. 15 5247 2005.
ISSN: ISSN 0960-894X
PubMed: 16198563
DOI: 10.1016/J.BMCL.2005.08.044
Page generated: Sat Jul 20 04:52:08 2024

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