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Chlorine in PDB 2foi: Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase.

Enzymatic activity of Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase.

All present enzymatic activity of Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl Acp Reductase.:
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., PDB code: 2foi was solved by J.S.Freundlich, H.Shieh, J.W.Anderson, M.Kuo, M.Yu, J.Valderramos, L.Karagyozov, H.Tsai, E.Lucumi, W.R.Jacobs Jr., G.A.Schiehser, D.P.Jacobus, 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) 33.77 / 2.50
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 130.861, 130.861, 82.687, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 25.5

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. (pdb code 2foi). 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., PDB code: 2foi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 2foi

Go back to Chlorine Binding Sites List in 2foi
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.


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. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:45.4
occ:1.00
 CLL2 A:JPA500 0.0 45.4 1.0
C4 A:JPA500 1.8 34.5 1.0
C5 A:JPA500 2.8 30.8 1.0
C3 A:JPA500 2.8 34.4 1.0
N A:ALA219 3.4 37.7 1.0
CG1 A:VAL222 3.6 30.0 1.0
O A:ALA219 3.7 38.9 1.0
CA A:ASN218 3.9 34.9 1.0
ND2 A:ASN218 3.9 33.2 1.0
CB A:VAL222 4.0 36.6 1.0
C A:ASN218 4.0 36.1 1.0
C6 A:JPA500 4.1 30.7 1.0
CB A:ALA219 4.1 31.8 1.0
C2 A:JPA500 4.1 35.1 1.0
CA A:ALA219 4.2 36.4 1.0
C A:ALA219 4.4 37.0 1.0
CG2 A:VAL222 4.4 31.3 1.0
CG A:MET281 4.4 28.0 1.0
N A:ASN218 4.6 33.4 1.0
C1 A:JPA500 4.6 34.2 1.0
CG A:ASN218 4.8 34.7 1.0
O A:ALA217 4.8 34.1 1.0
SD A:MET281 4.8 27.7 1.0
C A:ALA217 4.9 32.1 1.0
O A:ASN218 4.9 35.0 1.0
CB A:ASN218 5.0 33.7 1.0

Chlorine binding site 2 out of 4 in 2foi

Go back to Chlorine Binding Sites List in 2foi
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.


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. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:40.5
occ:1.00
 CLL1 A:JPA500 0.0 40.5 1.0
C2 A:JPA500 1.8 35.1 1.0
C1 A:JPA500 2.7 34.2 1.0
C3 A:JPA500 2.8 34.4 1.0
O1 A:JPA500 2.9 30.6 1.0
CB A:ALA319 3.1 32.3 1.0
O5D A:NAD450 3.3 29.8 1.0
C5B A:NAD450 3.6 42.4 1.0
C2D A:NAD450 3.6 35.6 1.0
C3D A:NAD450 3.6 32.1 1.0
O A:ALA217 3.8 34.1 1.0
CB A:ALA217 3.8 30.8 1.0
N A:ALA217 3.9 28.6 1.0
O3 A:NAD450 3.9 45.5 1.0
O2D A:NAD450 4.0 33.4 1.0
C6 A:JPA500 4.1 30.7 1.0
PN A:NAD450 4.1 31.9 1.0
C4 A:JPA500 4.2 34.5 1.0
O2N A:NAD450 4.2 31.8 1.0
CA A:ALA217 4.2 30.5 1.0
C A:ALA217 4.2 32.1 1.0
C9 A:JPA500 4.2 29.6 1.0
C5D A:NAD450 4.3 27.2 1.0
O5B A:NAD450 4.3 45.0 1.0
C4D A:NAD450 4.5 33.8 1.0
CA A:ALA319 4.6 38.3 1.0
PA A:NAD450 4.6 40.5 1.0
C5 A:JPA500 4.7 30.8 1.0
O3D A:NAD450 4.7 26.6 1.0
C A:LEU216 4.7 26.1 1.0
O1A A:NAD450 4.8 47.9 1.0
C4B A:NAD450 4.9 45.2 1.0
C1D A:NAD450 5.0 34.4 1.0
O4B A:NAD450 5.0 40.5 1.0

Chlorine binding site 3 out of 4 in 2foi

Go back to Chlorine Binding Sites List in 2foi
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.


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. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:42.1
occ:1.00
 CLL2 B:JPA501 0.0 42.1 1.0
C4 B:JPA501 1.8 35.3 1.0
C5 B:JPA501 2.8 33.9 1.0
C3 B:JPA501 2.8 32.7 1.0
N B:ALA219 3.3 34.6 1.0
C B:ASN218 3.7 34.6 1.0
CA B:ASN218 3.8 34.4 1.0
O B:ALA219 3.8 36.5 1.0
CB B:ALA219 3.8 28.7 1.0
CB B:VAL222 3.9 34.2 1.0
CG1 B:VAL222 3.9 30.2 1.0
CA B:ALA219 4.0 32.5 1.0
C2 B:JPA501 4.1 34.0 1.0
C6 B:JPA501 4.1 30.1 1.0
CG B:MET281 4.2 29.4 1.0
OD1 B:ASN218 4.3 39.0 1.0
C B:ALA219 4.3 34.0 1.0
N B:ASN218 4.4 32.6 1.0
CG2 B:VAL222 4.4 29.3 1.0
SD B:MET281 4.5 31.6 1.0
O B:ASN218 4.6 34.9 1.0
C1 B:JPA501 4.6 30.1 1.0
C B:ALA217 4.9 30.6 1.0

Chlorine binding site 4 out of 4 in 2foi

Go back to Chlorine Binding Sites List in 2foi
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.


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. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:37.0
occ:1.00
 CLL1 B:JPA501 0.0 37.0 1.0
C2 B:JPA501 1.8 34.0 1.0
C1 B:JPA501 2.7 30.1 1.0
C3 B:JPA501 2.8 32.7 1.0
O1 B:JPA501 2.9 31.9 1.0
CB B:ALA319 3.2 31.2 1.0
O5D B:NAD451 3.3 34.7 1.0
C3D B:NAD451 3.5 30.1 1.0
C2D B:NAD451 3.6 35.2 1.0
CB B:ALA217 3.6 27.1 1.0
O3 B:NAD451 3.7 48.0 1.0
C5B B:NAD451 4.0 42.2 1.0
O2D B:NAD451 4.0 28.5 1.0
O B:ALA217 4.0 32.0 1.0
C6 B:JPA501 4.0 30.1 1.0
N B:ALA217 4.1 27.8 1.0
C4 B:JPA501 4.1 35.3 1.0
PN B:NAD451 4.2 29.8 1.0
C5D B:NAD451 4.2 25.6 1.0
C9 B:JPA501 4.2 28.6 1.0
CA B:ALA217 4.3 28.8 1.0
C B:ALA217 4.3 30.6 1.0
O2N B:NAD451 4.5 34.5 1.0
C4D B:NAD451 4.5 31.6 1.0
O5B B:NAD451 4.5 42.0 1.0
O3D B:NAD451 4.5 27.6 1.0
C5 B:JPA501 4.6 33.9 1.0
O1A B:NAD451 4.6 51.0 1.0
CA B:ALA319 4.6 38.6 1.0
PA B:NAD451 4.7 37.0 1.0
C B:LEU216 4.9 28.4 1.0
C10 B:JPA501 4.9 31.7 1.0
C1D B:NAD451 5.0 35.8 1.0

Reference:

J.S.Freundlich, F.Wang, H.C.Tsai, M.Kuo, H.M.Shieh, J.W.Anderson, L.J.Nkrumah, J.C.Valderramos, M.Yu, T.R.Kumar, S.G.Valderramos, W.R.Jacobs, G.A.Schiehser, D.P.Jacobus, D.A.Fidock, J.C.Sacchettini. X-Ray Structural Analysis of Plasmodium Falciparum Enoyl Acyl Carrier Protein Reductase As A Pathway Toward the Optimization of Triclosan Antimalarial Efficacy. J.Biol.Chem. V. 282 25436 2007.
ISSN: ISSN 0021-9258
PubMed: 17567585
DOI: 10.1074/JBC.M701813200
Page generated: Sat Jul 20 07:09:54 2024

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