Chlorine in PDB 6ah9: Crystal Structure of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and Triclosan

All present enzymatic activity of Crystal Structure of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and Triclosan:
1.3.1.9;

The structure of Crystal Structure of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and Triclosan, PDB code: 6ah9 was solved by S.T.Rani, V.Nataraj, A.Laxminarasimhan, A.Thomas, N.Krishnamurthy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.23 / 1.74
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.212, 77.245, 85.207, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24.1

The binding sites of Chlorine atom in the Crystal Structure of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and Triclosan (pdb code 6ah9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and Triclosan, PDB code: 6ah9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and 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 of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:21.9 occ:1.00 CL14 A:TCL302 0.0 21.9 1.0 C2 A:TCL302 1.8 18.2 1.0 C3 A:TCL302 2.7 18.3 1.0 C1 A:TCL302 2.7 18.9 1.0 CZ A:TYR149 3.6 22.6 1.0 O7N A:NAD301 3.6 20.8 1.0 CE1 A:TYR149 3.7 17.4 1.0 OH A:TYR149 3.9 23.8 1.0 CE2 A:TYR149 3.9 18.3 1.0 CD1 A:PHE206 3.9 22.3 1.0 CE A:MET209 3.9 25.5 1.0 CE1 A:PHE206 4.0 22.7 1.0 C6 A:TCL302 4.0 20.9 1.0 C4 A:TCL302 4.0 19.9 1.0 CD1 A:TYR149 4.1 16.8 1.0 CA A:PRO194 4.2 19.8 1.0 CB A:PRO194 4.3 19.6 1.0 CD2 A:TYR149 4.3 16.9 1.0 C4N A:NAD301 4.3 18.5 1.0 C7N A:NAD301 4.3 18.7 1.0 CG A:TYR149 4.4 17.3 1.0 C3N A:NAD301 4.5 18.4 1.0 C5 A:TCL302 4.5 21.4 1.0 SD A:MET209 4.7 29.1 1.0 CG A:PRO194 4.8 25.1 1.0 N A:PRO194 4.8 19.0 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and 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 of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:30.2 occ:1.00 CL15 A:TCL302 0.0 30.2 1.0 C11 A:TCL302 1.8 27.6 1.0 C10 A:TCL302 2.7 24.6 1.0 C12 A:TCL302 2.7 26.5 1.0 O A:HOH451 3.4 32.0 1.0 N A:ALA97 3.4 23.6 1.0 O A:ALA97 3.5 26.2 1.0 O A:HOH418 3.7 32.3 1.0 CA A:PHE96 3.9 22.0 1.0 O A:HOH513 3.9 35.2 1.0 CD1 A:LEU102 3.9 26.9 1.0 C9 A:TCL302 3.9 23.5 1.0 C13 A:TCL302 4.0 23.2 1.0 C A:PHE96 4.1 25.1 1.0 C A:ALA97 4.3 21.4 1.0 CA A:ALA97 4.3 22.8 1.0 CD1 A:PHE96 4.4 26.8 1.0 CB A:ALA97 4.5 22.3 1.0 C8 A:TCL302 4.5 22.4 1.0 N A:PHE96 4.7 21.0 1.0 CG A:PHE96 4.8 23.3 1.0 O A:HOH467 4.9 27.2 1.0 CE1 A:PHE96 4.9 30.1 1.0 CB A:PHE96 4.9 23.1 1.0 O A:GLY95 5.0 22.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and 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 of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:28.4 occ:1.00 CL16 A:TCL302 0.0 28.4 1.0 C9 A:TCL302 1.8 23.5 1.0 C10 A:TCL302 2.7 24.6 1.0 C8 A:TCL302 2.8 22.4 1.0 O7 A:TCL302 2.9 18.9 1.0 O A:GLY95 3.3 22.5 1.0 CB A:ALA199 3.4 20.9 1.0 O5D A:NAD301 3.5 21.8 1.0 C3D A:NAD301 3.5 19.1 1.0 C2D A:NAD301 3.6 18.6 1.0 C5B A:NAD301 3.6 21.5 1.0 CA A:GLY95 3.6 21.6 1.0 C A:GLY95 3.7 22.0 1.0 N A:GLY95 3.7 20.8 1.0 O2D A:NAD301 3.8 18.4 1.0 C11 A:TCL302 4.0 27.6 1.0 O3 A:NAD301 4.1 21.7 1.0 C13 A:TCL302 4.1 23.2 1.0 O A:HOH467 4.1 27.2 1.0 C5 A:TCL302 4.3 21.4 1.0 C5D A:NAD301 4.4 18.9 1.0 O3D A:NAD301 4.4 20.1 1.0 PN A:NAD301 4.5 19.2 1.0 O5B A:NAD301 4.5 22.9 1.0 C4D A:NAD301 4.5 19.4 1.0 C12 A:TCL302 4.6 26.5 1.0 N A:PHE96 4.6 21.0 1.0 O4B A:NAD301 4.7 18.6 1.0 C A:ILE94 4.7 21.9 1.0 O1N A:NAD301 4.7 20.9 1.0 C4B A:NAD301 4.8 21.6 1.0 PA A:NAD301 4.9 21.9 1.0 O17 A:TCL302 5.0 23.7 1.0 CA A:ALA199 5.0 20.2 1.0

S.T.Rani, V.Nataraj, A.Laxminarasimhan, A.Thomas, N.Krishnamurthy. Crystal Structure of Enoyl-Acp Reductase From Acinetobacter Baumannii in Complex with Nad and Triclosan To Be Published.