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Chlorine in PDB 1zsn: 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: 1zsn 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) 29.68 / 2.99
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.035, 131.035, 82.946, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 26.3

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

Chlorine binding site 1 out of 4 in 1zsn

Go back to Chlorine Binding Sites List in 1zsn
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:26.2
occ:1.00
 CL12 A:TN2500 0.0 26.2 1.0
C11 A:TN2500 1.8 24.6 1.0
C10 A:TN2500 2.7 27.3 1.0
C13 A:TN2500 2.8 25.1 1.0
O9 A:TN2500 2.8 25.1 1.0
O5D A:NAD450 3.1 16.7 1.0
CB A:ALA319 3.3 24.9 1.0
C3D A:NAD450 3.4 14.7 1.0
C2D A:NAD450 3.5 13.8 1.0
C5B A:NAD450 3.5 31.5 1.0
O3 A:NAD450 3.6 25.5 1.0
CB A:ALA217 3.7 18.9 1.0
O2D A:NAD450 3.8 17.4 1.0
O1N A:NAD450 3.8 27.4 1.0
PN A:NAD450 3.8 16.8 1.0
N A:ALA217 4.0 21.4 1.0
C16 A:TN2500 4.0 27.6 1.0
O5B A:NAD450 4.1 29.6 1.0
C14 A:TN2500 4.1 30.8 1.0
O A:ALA217 4.1 26.6 1.0
C6 A:TN2500 4.2 24.7 1.0
C5D A:NAD450 4.2 15.2 1.0
CA A:ALA217 4.2 21.0 1.0
O3D A:NAD450 4.4 2.0 1.0
C4D A:NAD450 4.4 14.3 1.0
PA A:NAD450 4.4 22.0 1.0
C A:ALA217 4.5 24.1 1.0
C15 A:TN2500 4.6 30.5 1.0
CA A:ALA319 4.8 27.9 1.0
C A:LEU216 4.8 17.5 1.0
O1A A:NAD450 4.8 27.3 1.0
C4B A:NAD450 4.8 36.2 1.0
C1D A:NAD450 4.9 14.8 1.0
C7 A:TN2500 4.9 20.3 1.0
O4B A:NAD450 5.0 39.0 1.0

Chlorine binding site 2 out of 4 in 1zsn

Go back to Chlorine Binding Sites List in 1zsn
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:20.6
occ:1.00
 CL20 A:TN2500 0.0 20.6 1.0
C2 A:TN2500 1.8 21.7 1.0
C3 A:TN2500 2.7 23.0 1.0
C8 A:TN2500 2.8 15.6 1.0
CZ A:TYR267 3.2 12.0 1.0
CE1 A:TYR267 3.5 10.0 1.0
OH A:TYR267 3.5 18.2 1.0
CE2 A:TYR267 3.6 9.1 1.0
O7N A:NAD450 3.7 24.7 1.0
C4N A:NAD450 4.0 13.2 1.0
C4 A:TN2500 4.0 24.1 1.0
CD1 A:TYR267 4.0 9.8 1.0
C7 A:TN2500 4.1 20.3 1.0
CD1 A:ILE369 4.1 19.3 1.0
CD2 A:TYR267 4.1 12.0 1.0
CG A:TYR267 4.3 13.6 1.0
C7N A:NAD450 4.4 17.4 1.0
C3N A:NAD450 4.4 17.2 1.0
C6 A:TN2500 4.5 24.7 1.0
CB A:PRO314 4.6 19.5 1.0
CA A:PRO314 4.6 20.3 1.0
C5N A:NAD450 4.7 16.2 1.0
CE1 A:TYR277 4.8 18.0 1.0
CB A:ALA372 4.9 24.9 1.0
CD1 A:TYR277 5.0 13.5 1.0

Chlorine binding site 3 out of 4 in 1zsn

Go back to Chlorine Binding Sites List in 1zsn
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:24.7
occ:1.00
 CL12 B:TN2501 0.0 24.7 1.0
C11 B:TN2501 1.8 23.5 1.0
C10 B:TN2501 2.7 25.5 1.0
C13 B:TN2501 2.7 23.9 1.0
O9 B:TN2501 2.9 25.7 1.0
O5D B:NAD451 3.1 20.6 1.0
CB B:ALA319 3.5 27.8 1.0
C5B B:NAD451 3.7 30.6 1.0
C2D B:NAD451 3.7 13.6 1.0
C3D B:NAD451 3.8 15.4 1.0
O5B B:NAD451 3.8 30.1 1.0
O3 B:NAD451 3.8 26.3 1.0
CB B:ALA217 3.9 19.8 1.0
O B:ALA217 4.0 21.8 1.0
C16 B:TN2501 4.0 27.0 1.0
C14 B:TN2501 4.0 30.4 1.0
PN B:NAD451 4.1 19.8 1.0
C5D B:NAD451 4.1 16.3 1.0
C6 B:TN2501 4.2 24.2 1.0
O1N B:NAD451 4.3 27.5 1.0
O2D B:NAD451 4.3 12.5 1.0
N B:ALA217 4.3 21.6 1.0
PA B:NAD451 4.4 22.1 1.0
C4D B:NAD451 4.5 12.8 1.0
C B:ALA217 4.5 23.8 1.0
C15 B:TN2501 4.5 32.1 1.0
CA B:ALA217 4.5 20.6 1.0
O1A B:NAD451 4.6 29.0 1.0
C7 B:TN2501 4.7 21.8 1.0
CA B:ALA319 4.9 30.1 1.0
C1D B:NAD451 5.0 13.5 1.0

Chlorine binding site 4 out of 4 in 1zsn

Go back to Chlorine Binding Sites List in 1zsn
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:21.2
occ:1.00
 CL20 B:TN2501 0.0 21.2 1.0
C2 B:TN2501 1.8 22.2 1.0
C3 B:TN2501 2.7 23.0 1.0
C8 B:TN2501 2.8 16.7 1.0
O7N B:NAD451 3.3 25.9 1.0
CE1 B:TYR267 3.5 7.7 1.0
CZ B:TYR267 3.5 13.9 1.0
C4N B:NAD451 3.8 13.2 1.0
OH B:TYR267 3.9 20.7 1.0
CD1 B:ILE369 3.9 21.1 1.0
CD1 B:TYR267 3.9 6.6 1.0
CE2 B:TYR267 4.0 12.8 1.0
C4 B:TN2501 4.1 23.8 1.0
C7 B:TN2501 4.1 21.8 1.0
C7N B:NAD451 4.1 19.4 1.0
C3N B:NAD451 4.2 16.3 1.0
CD2 B:TYR267 4.4 14.3 1.0
CG B:TYR267 4.4 13.2 1.0
C6 B:TN2501 4.6 24.2 1.0
C5N B:NAD451 4.6 16.1 1.0
CA B:PRO314 4.6 19.8 1.0
CB B:PRO314 4.7 21.4 1.0
CE1 B:TYR277 5.0 19.4 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 Dec 12 08:57:26 2020

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