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Chlorine in PDB 1zxb: 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: 1zxb 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) 30.00 / 2.68
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.427, 131.427, 82.948, 90.00, 90.00, 90.00
R / Rfree (%) 23.3 / 30.1

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 1zxb). 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: 1zxb:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1zxb

Go back to Chlorine Binding Sites List in 1zxb
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:33.0
occ:1.00
 CL21 A:TN3500 0.0 33.0 1.0
C14 A:TN3500 1.8 28.2 1.0
C7 A:TN3500 2.7 29.2 1.0
C13 A:TN3500 2.8 30.1 1.0
O9 A:TN3500 2.9 31.7 1.0
O5D A:NAD450 3.4 25.3 1.0
CB A:ALA217 3.4 23.0 1.0
C3D A:NAD450 3.5 28.2 1.0
C5B A:NAD450 3.5 39.2 1.0
C2D A:NAD450 3.5 31.4 1.0
O2D A:NAD450 3.7 35.5 1.0
O A:ALA217 3.7 27.9 1.0
CB A:ALA319 3.8 29.0 1.0
O3 A:NAD450 3.9 32.9 1.0
N A:ALA217 3.9 24.1 1.0
CA A:ALA217 4.0 24.4 1.0
C8 A:TN3500 4.0 27.8 1.0
C10 A:TN3500 4.1 30.9 1.0
C A:ALA217 4.1 26.0 1.0
PN A:NAD450 4.1 23.9 1.0
O2N A:NAD450 4.1 29.2 1.0
C5 A:TN3500 4.2 30.8 1.0
O3D A:NAD450 4.3 22.0 1.0
C5D A:NAD450 4.5 25.3 1.0
O5B A:NAD450 4.5 36.7 1.0
O4B A:NAD450 4.5 40.0 1.0
C4D A:NAD450 4.6 26.9 1.0
C9 A:TN3500 4.6 22.5 1.0
C4B A:NAD450 4.6 39.7 1.0
PA A:NAD450 4.8 30.9 1.0
C A:LEU216 4.8 21.9 1.0
C1D A:NAD450 5.0 23.7 1.0
C4 A:TN3500 5.0 27.9 1.0

Chlorine binding site 2 out of 4 in 1zxb

Go back to Chlorine Binding Sites List in 1zxb
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:22.8
occ:1.00
 CL12 A:TN3500 0.0 22.8 1.0
C2 A:TN3500 1.8 31.8 1.0
C1 A:TN3500 2.7 29.5 1.0
C3 A:TN3500 2.8 30.8 1.0
CZ A:TYR267 3.5 19.9 1.0
O7N A:NAD450 3.6 26.7 1.0
CE2 A:TYR267 3.7 20.4 1.0
CE1 A:TYR267 3.7 17.9 1.0
CE2 A:PHE368 3.7 39.2 1.0
C4N A:NAD450 3.8 22.9 1.0
OH A:TYR267 3.9 22.9 1.0
CD2 A:TYR267 4.0 20.7 1.0
CD1 A:TYR267 4.0 17.9 1.0
C6 A:TN3500 4.0 29.2 1.0
C4 A:TN3500 4.1 27.9 1.0
CD1 A:ILE369 4.2 16.3 1.0
CZ A:PHE368 4.2 43.8 1.0
CG A:TYR267 4.2 21.3 1.0
C3N A:NAD450 4.3 20.1 1.0
C7N A:NAD450 4.3 24.1 1.0
CA A:PRO314 4.4 23.9 1.0
C5N A:NAD450 4.5 23.1 1.0
CB A:PRO314 4.6 25.6 1.0
C5 A:TN3500 4.6 30.8 1.0
CE1 A:TYR277 4.8 17.6 1.0
CD2 A:PHE368 4.9 38.7 1.0
CD1 A:ILE323 5.0 31.0 1.0

Chlorine binding site 3 out of 4 in 1zxb

Go back to Chlorine Binding Sites List in 1zxb
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:29.0
occ:1.00
 CL21 B:TN3501 0.0 29.0 1.0
C14 B:TN3501 1.8 29.5 1.0
C7 B:TN3501 2.7 27.8 1.0
C13 B:TN3501 2.8 27.0 1.0
O9 B:TN3501 2.9 30.3 1.0
O5D B:NAD451 3.2 27.1 1.0
O5B B:NAD451 3.3 40.4 1.0
C3D B:NAD451 3.4 29.5 1.0
CB B:ALA217 3.4 22.3 1.0
C2D B:NAD451 3.5 31.1 1.0
O B:ALA217 3.6 27.1 1.0
N B:ALA217 3.6 23.7 1.0
C5B B:NAD451 3.7 37.9 1.0
CB B:ALA319 3.9 27.2 1.0
CA B:ALA217 3.9 23.3 1.0
C B:ALA217 4.0 26.9 1.0
O2D B:NAD451 4.0 33.1 1.0
C5D B:NAD451 4.0 24.7 1.0
C8 B:TN3501 4.0 27.4 1.0
C10 B:TN3501 4.1 29.8 1.0
C5 B:TN3501 4.2 27.9 1.0
O3 B:NAD451 4.2 31.1 1.0
C4D B:NAD451 4.3 27.2 1.0
PN B:NAD451 4.3 18.5 1.0
O3D B:NAD451 4.5 31.3 1.0
O2N B:NAD451 4.5 26.6 1.0
PA B:NAD451 4.5 25.0 1.0
C9 B:TN3501 4.6 24.4 1.0
C B:LEU216 4.6 24.0 1.0
C1D B:NAD451 4.8 26.7 1.0
CA B:LEU216 4.9 21.2 1.0
C4 B:TN3501 4.9 26.9 1.0
O4D B:NAD451 4.9 27.0 1.0
O8 B:TN3501 4.9 23.9 1.0

Chlorine binding site 4 out of 4 in 1zxb

Go back to Chlorine Binding Sites List in 1zxb
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:26.4
occ:1.00
 CL12 B:TN3501 0.0 26.4 1.0
C2 B:TN3501 1.8 33.5 1.0
C3 B:TN3501 2.7 31.5 1.0
C1 B:TN3501 2.8 28.6 1.0
CZ B:TYR267 3.5 19.5 1.0
CE1 B:TYR267 3.6 17.1 1.0
O7N B:NAD451 3.8 29.4 1.0
C4N B:NAD451 3.8 25.2 1.0
CE2 B:TYR267 3.9 15.9 1.0
OH B:TYR267 3.9 22.9 1.0
C4 B:TN3501 4.0 26.9 1.0
CD1 B:TYR267 4.0 19.2 1.0
CD1 B:ILE369 4.1 16.6 1.0
C6 B:TN3501 4.1 29.4 1.0
CE2 B:PHE368 4.1 41.0 1.0
CD2 B:TYR267 4.2 20.4 1.0
C3N B:NAD451 4.3 21.5 1.0
C7N B:NAD451 4.3 23.7 1.0
CG B:TYR267 4.4 21.4 1.0
C5N B:NAD451 4.5 22.7 1.0
CB B:PRO314 4.5 26.2 1.0
C5 B:TN3501 4.5 27.9 1.0
CA B:PRO314 4.6 24.2 1.0
CD1 B:ILE323 4.7 33.3 1.0
CE1 B:TYR277 4.8 16.4 1.0
CD2 B:PHE368 4.9 39.7 1.0
CZ B:PHE368 5.0 44.3 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 04:53:29 2024

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