Chlorine in PDB 2oos: Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase:
1.3.1.9;

The structure of Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase, PDB code: 2oos was solved by H.Tsai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	92.85 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	131.221, 131.221, 83.163, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 22.7

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

Chlorine binding site 1 out of 4 in the Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:39.1 occ:1.00 CL20 A:JPJ500 0.0 39.1 1.0 C15 A:JPJ500 1.8 36.9 1.0 C16 A:JPJ500 2.7 39.7 1.0 C14 A:JPJ500 2.8 36.5 1.0 O13 A:JPJ500 3.0 34.7 1.0 CB A:ALA319 3.1 42.5 1.0 O5D A:NAD450 3.4 35.0 1.0 C5B A:NAD450 3.6 43.3 1.0 CB A:ALA217 3.6 30.7 1.0 C2D A:NAD450 3.7 31.8 1.0 C3D A:NAD450 3.7 32.7 1.0 O A:ALA217 3.8 30.9 1.0 O3 A:NAD450 3.9 37.5 1.0 O A:HOH600 3.9 49.6 1.0 C17 A:JPJ500 4.0 37.6 1.0 N A:ALA217 4.1 31.4 1.0 O2D A:NAD450 4.1 32.3 1.0 C19 A:JPJ500 4.1 36.1 1.0 CA A:ALA217 4.2 31.3 1.0 PN A:NAD450 4.3 35.2 1.0 C A:ALA217 4.3 31.6 1.0 C5D A:NAD450 4.3 33.7 1.0 C2 A:JPJ500 4.3 35.5 1.0 O5B A:NAD450 4.4 42.1 1.0 O2N A:NAD450 4.4 37.7 1.0 C22 A:JPJ500 4.6 38.1 1.0 C4D A:NAD450 4.6 32.9 1.0 CA A:ALA319 4.6 42.5 1.0 PA A:NAD450 4.7 39.9 1.0 O1A A:NAD450 4.7 40.4 1.0 O3D A:NAD450 4.8 30.7 1.0 C A:LEU216 4.9 31.7 1.0 C4B A:NAD450 4.9 40.5 1.0 O4B A:NAD450 4.9 39.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl500 b:39.0 occ:1.00 CL21 A:JPJ500 0.0 39.0 1.0 C17 A:JPJ500 1.8 37.6 1.0 C16 A:JPJ500 2.7 39.7 1.0 C22 A:JPJ500 2.8 38.1 1.0 N A:ALA219 3.5 33.8 1.0 CB A:VAL222 3.8 35.8 1.0 CA A:ASN218 3.8 32.4 1.0 CB A:ALA219 3.9 32.0 1.0 O A:ALA219 3.9 33.4 1.0 C A:ASN218 3.9 33.2 1.0 ND2 A:ASN218 4.0 29.7 1.0 C15 A:JPJ500 4.0 36.9 1.0 CG1 A:VAL222 4.0 35.6 1.0 CG2 A:VAL222 4.0 33.5 1.0 C19 A:JPJ500 4.1 36.1 1.0 CA A:ALA219 4.2 33.9 1.0 CG A:MET281 4.2 28.8 1.0 SD A:MET281 4.3 34.1 1.0 C A:ALA219 4.5 34.8 1.0 C14 A:JPJ500 4.5 36.5 1.0 N A:ASN218 4.5 32.0 1.0 O A:ASN218 4.8 33.7 1.0 C A:ALA217 4.9 31.6 1.0 O A:ALA217 4.9 30.9 1.0 CG A:ASN218 4.9 34.0 1.0 CB A:ASN218 5.0 33.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl500 b:37.3 occ:1.00 CL20 B:JPJ500 0.0 37.3 1.0 C15 B:JPJ500 1.8 35.3 1.0 C14 B:JPJ500 2.7 34.0 1.0 C16 B:JPJ500 2.7 35.3 1.0 O13 B:JPJ500 2.9 33.4 1.0 CB B:ALA319 3.2 39.3 1.0 O5D B:NAD450 3.5 35.3 1.0 O3 B:NAD450 3.7 40.7 1.0 CB B:ALA217 3.8 30.0 1.0 C2D B:NAD450 3.8 33.0 1.0 C5B B:NAD450 3.9 42.9 1.0 O B:ALA217 3.9 32.8 1.0 C3D B:NAD450 3.9 32.9 1.0 C17 B:JPJ500 4.0 35.7 1.0 C19 B:JPJ500 4.0 34.8 1.0 O B:HOH588 4.1 39.5 1.0 O2D B:NAD450 4.1 32.4 1.0 C2 B:JPJ500 4.2 31.7 1.0 PN B:NAD450 4.2 35.6 1.0 N B:ALA217 4.3 31.9 1.0 C5D B:NAD450 4.3 33.9 1.0 C B:ALA217 4.4 32.2 1.0 O2N B:NAD450 4.4 37.2 1.0 CA B:ALA217 4.4 31.7 1.0 C22 B:JPJ500 4.5 36.4 1.0 O5B B:NAD450 4.6 44.3 1.0 O1A B:NAD450 4.6 39.9 1.0 CA B:ALA319 4.7 40.2 1.0 PA B:NAD450 4.7 39.1 1.0 C4D B:NAD450 4.7 30.7 1.0 C3 B:JPJ500 4.9 32.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Plasmodium Falciparum Enoyl Acp Reductase with Triclosan Reductase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl500 b:37.6 occ:1.00 CL21 B:JPJ500 0.0 37.6 1.0 C17 B:JPJ500 1.8 35.7 1.0 C16 B:JPJ500 2.7 35.3 1.0 C22 B:JPJ500 2.7 36.4 1.0 N B:ALA219 3.4 34.8 1.0 O B:HOH670 3.4 48.8 1.0 C B:ASN218 3.8 34.2 1.0 CA B:ASN218 3.8 34.3 1.0 CB B:ALA219 3.8 34.0 1.0 CB B:VAL222 3.9 34.6 1.0 C15 B:JPJ500 4.0 35.3 1.0 C19 B:JPJ500 4.0 34.8 1.0 CG2 B:VAL222 4.0 31.5 1.0 O B:ALA219 4.0 34.6 1.0 CG1 B:VAL222 4.1 34.4 1.0 CA B:ALA219 4.1 34.9 1.0 CG B:MET281 4.2 31.2 1.0 SD B:MET281 4.3 32.8 1.0 N B:ASN218 4.3 33.3 1.0 C14 B:JPJ500 4.5 34.0 1.0 C B:ALA219 4.5 35.0 1.0 O B:ASN218 4.6 32.1 1.0 C B:ALA217 4.8 32.2 1.0 O B:ALA217 4.8 32.8 1.0

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.S.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