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

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

The structure of Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan Analog, PDB code: 1nnu 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 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	133.097, 133.097, 83.689, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 22.7

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

Chlorine binding site 1 out of 2 in the Crystal Structure Analysis of Plasmodium Falciparum Enoyl- Acyl-Carrier-Protein Reductase with Triclosan Analog


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 Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:1.2 occ:1.00 CL1 A:TCT500 0.0 1.2 1.0 C6 A:TCT500 1.8 14.4 1.0 C5 A:TCT500 2.7 17.8 1.0 C1 A:TCT500 2.8 17.5 1.0 CZ A:TYR267 3.4 15.6 1.0 CE2 C:PHE368 3.5 48.3 1.0 CZ C:PHE368 3.6 49.3 1.0 CE2 A:TYR267 3.6 15.2 1.0 CE1 A:TYR267 3.7 15.9 1.0 OH A:TYR267 3.7 17.0 1.0 O7N A:NAD450 4.0 26.5 1.0 C4 A:TCT500 4.1 19.3 1.0 CD2 A:TYR267 4.1 16.4 1.0 C2 A:TCT500 4.1 20.5 1.0 CD1 A:TYR267 4.2 16.2 1.0 CG A:TYR267 4.4 16.1 1.0 CD1 C:ILE369 4.4 29.4 1.0 C3 A:TCT500 4.6 20.6 1.0 C4N A:NAD450 4.7 23.2 1.0 C7N A:NAD450 4.7 24.8 1.0 CD2 C:PHE368 4.7 48.1 1.0 CE1 A:TYR277 4.7 20.8 1.0 CD1 A:TYR277 4.8 23.2 1.0 CE1 C:PHE368 4.9 49.7 1.0 C3N A:NAD450 4.9 25.3 1.0 CA A:PRO314 5.0 19.0 1.0

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


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 Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:1.0 occ:1.00 CL1 B:TCT600 0.0 1.0 1.0 C6 B:TCT600 1.8 15.7 1.0 C5 B:TCT600 2.7 17.7 1.0 C1 B:TCT600 2.8 18.8 1.0 CE2 D:PHE368 3.5 46.1 1.0 CZ B:TYR267 3.5 13.9 1.0 CE2 B:TYR267 3.7 12.5 1.0 OH B:TYR267 3.8 13.8 1.0 CE1 B:TYR267 3.8 11.2 1.0 CZ D:PHE368 3.9 48.1 1.0 C4 B:TCT600 4.1 20.8 1.0 C2 B:TCT600 4.1 20.9 1.0 CD2 B:TYR267 4.1 15.3 1.0 O7N B:NAD550 4.1 25.4 1.0 CD1 B:TYR267 4.2 12.6 1.0 CD1 D:ILE369 4.4 27.7 1.0 CG B:TYR267 4.4 14.5 1.0 CD2 D:PHE368 4.5 46.0 1.0 C4N B:NAD550 4.6 23.4 1.0 C3 B:TCT600 4.6 21.7 1.0 CD1 B:ILE323 4.7 51.6 1.0 CE1 B:TYR277 4.7 17.2 1.0 C7N B:NAD550 4.8 24.8 1.0 CB D:ALA372 4.9 31.4 1.0 C3N B:NAD550 4.9 23.9 1.0 CA B:PRO314 4.9 22.7 1.0 CD1 B:TYR277 4.9 16.8 1.0 CB B:PRO314 5.0 22.0 1.0

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