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Chlorine in PDB 1nhg: Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan

Enzymatic activity of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan

All present enzymatic activity of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan, PDB code: 1nhg was solved by R.Perozzo, M.Kuo, A.S.Sidhu, J.T.Valiyaveettil, R.Bittman, 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 / 2.43
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 133.082, 133.082, 84.157, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 21.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan (pdb code 1nhg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan, PDB code: 1nhg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1nhg

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Chlorine binding site 1 out of 6 in the Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:1.0
occ:1.00
 CL14 A:TCL500 0.0 1.0 1.0
C2 A:TCL500 1.6 14.8 1.0
C3 A:TCL500 2.7 18.1 1.0
C1 A:TCL500 2.7 17.0 1.0
CZ A:TYR267 3.5 19.2 1.0
CE1 A:TYR267 3.6 19.5 1.0
CE2 C:PHE368 3.7 46.9 1.0
O7N A:NAD450 3.8 24.0 1.0
OH A:TYR267 3.8 19.6 1.0
CE2 A:TYR267 3.8 20.3 1.0
CZ C:PHE368 4.0 47.8 1.0
C4 A:TCL500 4.0 16.8 1.0
C6 A:TCL500 4.0 19.4 1.0
CD1 A:TYR267 4.0 20.2 1.0
CD2 A:TYR267 4.3 21.1 1.0
CD1 C:ILE369 4.3 26.1 1.0
C4N A:NAD450 4.3 24.4 1.0
CG A:TYR267 4.4 21.2 1.0
C7N A:NAD450 4.4 23.5 1.0
C5 A:TCL500 4.6 19.9 1.0
C3N A:NAD450 4.6 24.5 1.0
CA A:PRO314 4.6 23.3 1.0
CB A:PRO314 4.8 23.6 1.0
CD2 C:PHE368 4.8 46.4 1.0

Chlorine binding site 2 out of 6 in 1nhg

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Chlorine binding site 2 out of 6 in the Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:5.0
occ:1.00
 CL15 A:TCL500 0.0 5.0 1.0
C11 A:TCL500 1.7 15.2 1.0
C10 A:TCL500 2.7 15.3 1.0
C12 A:TCL500 2.7 18.1 1.0
N A:ALA219 3.2 32.4 1.0
CA A:ASN218 3.6 31.8 1.0
C A:ASN218 3.6 32.6 1.0
CB A:ALA219 3.8 31.8 1.0
ND2 A:ASN218 3.9 28.7 1.0
O A:ALA219 3.9 33.5 1.0
CA A:ALA219 4.0 32.7 1.0
C13 A:TCL500 4.0 17.2 1.0
C9 A:TCL500 4.0 14.3 1.0
CB A:VAL222 4.1 33.1 1.0
CG1 A:VAL222 4.1 32.0 1.0
N A:ASN218 4.3 30.1 1.0
C A:ALA219 4.4 34.0 1.0
CG2 A:VAL222 4.4 29.4 1.0
O A:ASN218 4.5 35.2 1.0
C8 A:TCL500 4.6 17.4 1.0
CG A:MET281 4.6 26.0 1.0
SD A:MET281 4.6 30.2 1.0
O A:ALA217 4.7 26.6 1.0
C A:ALA217 4.7 28.3 1.0
CG A:ASN218 4.8 32.4 1.0
CB A:ASN218 4.8 32.0 1.0

Chlorine binding site 3 out of 6 in 1nhg

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Chlorine binding site 3 out of 6 in the Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl500

b:1.0
occ:1.00
 CL16 A:TCL500 0.0 1.0 1.0
C9 A:TCL500 1.7 14.3 1.0
C10 A:TCL500 2.7 15.3 1.0
C8 A:TCL500 2.8 17.4 1.0
O7 A:TCL500 3.0 20.0 1.0
CB A:ALA319 3.4 30.8 1.0
O5D A:NAD450 3.5 27.5 1.0
CB A:ALA217 3.6 26.1 1.0
C3D A:NAD450 3.7 23.2 1.0
O A:ALA217 3.8 26.6 1.0
C2D A:NAD450 3.8 23.4 1.0
C5B A:NAD450 3.9 31.8 1.0
O3 A:NAD450 4.0 30.2 1.0
C11 A:TCL500 4.1 15.2 1.0
N A:ALA217 4.1 28.0 1.0
C13 A:TCL500 4.2 17.2 1.0
O2D A:NAD450 4.2 23.4 1.0
C A:ALA217 4.2 28.3 1.0
CA A:ALA217 4.2 28.0 1.0
C5D A:NAD450 4.4 24.4 1.0
PN A:NAD450 4.4 25.1 1.0
O2N A:NAD450 4.4 26.2 1.0
C5 A:TCL500 4.4 19.9 1.0
O2A A:NAD450 4.5 30.3 1.0
O5B A:NAD450 4.5 31.3 1.0
C12 A:TCL500 4.6 18.1 1.0
C4D A:NAD450 4.7 24.1 1.0
O3D A:NAD450 4.7 19.6 1.0
PA A:NAD450 4.7 29.3 1.0
CA A:ALA319 4.9 32.4 1.0
C A:LEU216 4.9 26.4 1.0

Chlorine binding site 4 out of 6 in 1nhg

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Chlorine binding site 4 out of 6 in the Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl600

b:1.0
occ:1.00
 CL14 B:TCL600 0.0 1.0 1.0
C2 B:TCL600 1.7 14.6 1.0
C3 B:TCL600 2.7 14.1 1.0
C1 B:TCL600 2.7 16.5 1.0
CZ B:TYR267 3.5 18.7 1.0
CE2 D:PHE368 3.6 50.1 1.0
CE1 B:TYR267 3.6 16.6 1.0
CE2 B:TYR267 3.8 18.2 1.0
OH B:TYR267 3.9 18.1 1.0
O7N B:NAD550 3.9 26.3 1.0
CZ D:PHE368 3.9 50.7 1.0
CD1 B:TYR267 4.0 15.1 1.0
C4 B:TCL600 4.0 16.1 1.0
C6 B:TCL600 4.0 17.5 1.0
CD2 B:TYR267 4.2 18.3 1.0
C4N B:NAD550 4.2 24.9 1.0
CG B:TYR267 4.3 17.2 1.0
CD1 D:ILE369 4.4 31.3 1.0
C7N B:NAD550 4.6 26.6 1.0
C5 B:TCL600 4.6 18.3 1.0
C3N B:NAD550 4.6 26.7 1.0
CA B:PRO314 4.7 26.6 1.0
CD2 D:PHE368 4.8 48.6 1.0
C5N B:NAD550 4.9 23.8 1.0
CB B:PRO314 4.9 27.1 1.0

Chlorine binding site 5 out of 6 in 1nhg

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Chlorine binding site 5 out of 6 in the Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl600

b:1.6
occ:1.00
 CL15 B:TCL600 0.0 1.6 1.0
C11 B:TCL600 1.7 14.3 1.0
C10 B:TCL600 2.7 14.7 1.0
C12 B:TCL600 2.7 18.5 1.0
N B:ALA219 3.2 30.4 1.0
ND2 B:ASN218 3.5 32.9 1.0
CA B:ASN218 3.6 30.2 1.0
C B:ASN218 3.7 29.8 1.0
O B:ALA219 3.8 28.9 1.0
CB B:ALA219 4.0 26.7 1.0
C13 B:TCL600 4.0 16.0 1.0
CA B:ALA219 4.0 30.1 1.0
C9 B:TCL600 4.1 14.2 1.0
CB B:VAL222 4.1 28.8 1.0
CG2 B:VAL222 4.3 27.2 1.0
CG1 B:VAL222 4.3 28.3 1.0
N B:ASN218 4.3 29.1 1.0
C B:ALA219 4.4 29.7 1.0
SD B:MET281 4.5 28.3 1.0
CG B:MET281 4.5 25.4 1.0
CG B:ASN218 4.6 33.2 1.0
C8 B:TCL600 4.6 16.1 1.0
O B:ASN218 4.6 29.6 1.0
O B:ALA217 4.7 27.5 1.0
CB B:ASN218 4.7 31.8 1.0
C B:ALA217 4.8 27.1 1.0

Chlorine binding site 6 out of 6 in 1nhg

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Chlorine binding site 6 out of 6 in the Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl600

b:1.0
occ:1.00
 CL16 B:TCL600 0.0 1.0 1.0
C9 B:TCL600 1.7 14.2 1.0
C10 B:TCL600 2.7 14.7 1.0
C8 B:TCL600 2.8 16.1 1.0
O7 B:TCL600 3.1 18.0 1.0
O5D B:NAD550 3.5 25.1 1.0
CB B:ALA319 3.6 32.9 1.0
O B:ALA217 3.6 27.5 1.0
C3D B:NAD550 3.7 27.5 1.0
CB B:ALA217 3.7 23.3 1.0
C2D B:NAD550 3.8 26.1 1.0
C5B B:NAD550 3.9 28.6 1.0
O3 B:NAD550 4.0 29.8 1.0
C11 B:TCL600 4.1 14.3 1.0
C13 B:TCL600 4.1 16.0 1.0
N B:ALA217 4.1 26.0 1.0
C B:ALA217 4.2 27.1 1.0
O2D B:NAD550 4.3 24.0 1.0
CA B:ALA217 4.3 27.2 1.0
C5D B:NAD550 4.3 25.1 1.0
O2N B:NAD550 4.4 24.9 1.0
PN B:NAD550 4.4 25.0 1.0
C5 B:TCL600 4.4 18.3 1.0
O5B B:NAD550 4.6 29.9 1.0
O2A B:NAD550 4.6 30.4 1.0
C12 B:TCL600 4.6 18.5 1.0
C4D B:NAD550 4.6 26.9 1.0
O3D B:NAD550 4.7 28.3 1.0
PA B:NAD550 4.8 27.6 1.0
C B:LEU216 4.9 25.4 1.0

Reference:

R.Perozzo, M.Kuo, A.S.Sidhu, J.T.Valiyaveettil, R.Bittman, W.R.Jacobs Jr., D.A.Fidock, J.C.Sacchettini. Structural Elucidation of the Specificity of the Antibacterial Agent Triclosan For Malarial Enoyl Acyl Carrier Protein Reductase J.Biol.Chem. V. 277 13106 2002.
ISSN: ISSN 0021-9258
PubMed: 11792710
DOI: 10.1074/JBC.M112000200
Page generated: Sat Jul 20 00:30:15 2024

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