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Chlorine in PDB 1zxl: 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: 1zxl 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) 92.85 / 3.00
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 131.455, 131.455, 82.536, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 27.8

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

Chlorine binding site 1 out of 4 in 1zxl

Go back to Chlorine Binding Sites List in 1zxl
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:52.5
occ:1.00
 CL16 A:JP1500 0.0 52.5 1.0
C11 A:JP1500 1.8 48.3 1.0
C10 A:JP1500 2.7 48.5 1.0
C12 A:JP1500 2.8 48.5 1.0
O9 A:JP1500 2.8 43.1 1.0
O5D A:NAD450 3.4 16.3 1.0
CB A:ALA217 3.4 27.9 1.0
C3D A:NAD450 3.7 20.1 1.0
C2D A:NAD450 3.7 21.1 1.0
C5B A:NAD450 3.8 35.5 1.0
CB A:ALA319 3.8 36.8 1.0
O A:ALA217 3.9 28.1 1.0
O5B A:NAD450 3.9 38.6 1.0
O3 A:NAD450 3.9 33.3 1.0
C15 A:JP1500 4.0 48.1 1.0
N A:ALA217 4.0 27.3 1.0
O2D A:NAD450 4.1 18.1 1.0
C13 A:JP1500 4.1 53.0 1.0
CA A:ALA217 4.1 26.7 1.0
C2 A:JP1500 4.1 40.9 1.0
PN A:NAD450 4.3 26.7 1.0
C A:ALA217 4.3 27.9 1.0
C5D A:NAD450 4.4 15.9 1.0
O1N A:NAD450 4.5 14.2 1.0
C14 A:JP1500 4.5 53.6 1.0
PA A:NAD450 4.6 36.9 1.0
O3D A:NAD450 4.6 19.4 1.0
C4D A:NAD450 4.6 20.6 1.0
C3 A:JP1500 4.8 39.9 1.0
O1A A:NAD450 4.9 35.9 1.0
C A:LEU216 5.0 25.7 1.0

Chlorine binding site 2 out of 4 in 1zxl

Go back to Chlorine Binding Sites List in 1zxl
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:31.8
occ:1.00
 CL27 A:JP1500 0.0 31.8 1.0
C5 A:JP1500 1.8 34.0 1.0
C6 A:JP1500 2.7 39.0 1.0
C4 A:JP1500 2.8 32.3 1.0
CZ A:TYR267 3.4 6.8 1.0
O7N A:NAD450 3.5 36.5 1.0
CE2 A:TYR267 3.6 6.6 1.0
CE1 A:TYR267 3.7 7.9 1.0
OH A:TYR267 3.8 13.0 1.0
C4N A:NAD450 3.9 20.0 1.0
C1 A:JP1500 4.0 39.5 1.0
CD2 A:TYR267 4.1 11.6 1.0
C3 A:JP1500 4.1 39.9 1.0
CD1 A:TYR267 4.1 9.8 1.0
CB A:PRO314 4.2 17.1 1.0
CD1 A:ILE369 4.3 27.4 1.0
CG A:TYR267 4.3 9.2 1.0
CA A:PRO314 4.3 17.7 1.0
C7N A:NAD450 4.4 26.3 1.0
C3N A:NAD450 4.4 23.8 1.0
C2 A:JP1500 4.6 40.9 1.0
C5N A:NAD450 4.6 20.3 1.0
CB A:ALA372 4.9 18.9 1.0

Chlorine binding site 3 out of 4 in 1zxl

Go back to Chlorine Binding Sites List in 1zxl
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:55.5
occ:1.00
 CL16 B:JP1501 0.0 55.5 1.0
C11 B:JP1501 1.8 51.2 1.0
C12 B:JP1501 2.7 50.9 1.0
C10 B:JP1501 2.8 51.0 1.0
O9 B:JP1501 3.0 45.5 1.0
O3 B:NAD451 3.4 30.6 1.0
CB B:ALA319 3.5 39.3 1.0
O B:ALA217 3.6 29.1 1.0
CB B:ALA217 3.8 27.0 1.0
C5B B:NAD451 3.9 33.8 1.0
C3D B:NAD451 3.9 18.7 1.0
O5D B:NAD451 4.0 15.2 1.0
O5B B:NAD451 4.0 34.0 1.0
C13 B:JP1501 4.0 55.0 1.0
C15 B:JP1501 4.1 50.0 1.0
C2D B:NAD451 4.1 18.9 1.0
N B:ALA217 4.2 28.4 1.0
C B:ALA217 4.2 28.7 1.0
C2 B:JP1501 4.3 40.0 1.0
PN B:NAD451 4.3 21.3 1.0
CA B:ALA217 4.3 27.0 1.0
PA B:NAD451 4.5 27.7 1.0
O1N B:NAD451 4.5 14.9 1.0
C5D B:NAD451 4.5 12.8 1.0
C14 B:JP1501 4.5 56.0 1.0
O2D B:NAD451 4.6 17.9 1.0
C3 B:JP1501 4.8 39.5 1.0
O3D B:NAD451 4.8 19.9 1.0
CA B:ALA319 4.9 41.6 1.0
C4D B:NAD451 4.9 17.7 1.0
CE B:MET281 4.9 32.3 1.0

Chlorine binding site 4 out of 4 in 1zxl

Go back to Chlorine Binding Sites List in 1zxl
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:34.0
occ:1.00
 CL27 B:JP1501 0.0 34.0 1.0
C5 B:JP1501 1.8 35.6 1.0
C6 B:JP1501 2.7 39.5 1.0
C4 B:JP1501 2.8 35.1 1.0
CZ B:TYR267 3.5 8.3 1.0
CE1 B:TYR267 3.6 6.3 1.0
C4N B:NAD451 3.7 20.4 1.0
O7N B:NAD451 3.7 36.6 1.0
CD1 B:ILE369 3.8 28.9 1.0
CE2 B:TYR267 3.8 4.7 1.0
OH B:TYR267 3.9 11.7 1.0
CD1 B:TYR267 3.9 7.2 1.0
C1 B:JP1501 4.0 39.6 1.0
C3 B:JP1501 4.1 39.5 1.0
CD2 B:TYR267 4.2 8.6 1.0
C3N B:NAD451 4.2 23.4 1.0
CG B:TYR267 4.2 6.8 1.0
C5N B:NAD451 4.3 21.1 1.0
C7N B:NAD451 4.3 23.3 1.0
CB B:PRO314 4.4 19.9 1.0
CA B:PRO314 4.5 20.1 1.0
C2 B:JP1501 4.6 40.0 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: Thu Jul 10 20:58:33 2025

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