Chlorine in PDB 5dz6: Acyl Transferase From Bacillaene Pks

All present enzymatic activity of Acyl Transferase From Bacillaene Pks:
2.3.1.39;

The structure of Acyl Transferase From Bacillaene Pks, PDB code: 5dz6 was solved by M.Till, P.R.Race, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.09 / 1.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.190, 70.430, 76.280, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 18.5

The structure of Acyl Transferase From Bacillaene Pks also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Chlorine atom in the Acyl Transferase From Bacillaene Pks (pdb code 5dz6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Acyl Transferase From Bacillaene Pks, PDB code: 5dz6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Acyl Transferase From Bacillaene Pks


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acyl Transferase From Bacillaene Pks within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:7.8 occ:1.00 O A:HOH598 2.6 28.9 1.0 OG1 A:THR237 2.9 10.1 1.0 O A:HOH495 3.1 8.4 1.0 N A:THR230 3.5 6.6 1.0 CB A:PHE233 3.8 6.1 1.0 CB A:THR237 3.8 7.5 1.0 CA A:TYR229 3.9 5.3 1.0 CG2 A:THR237 3.9 6.6 1.0 OG1 A:THR230 4.0 13.1 1.0 C A:TYR229 4.1 6.4 1.0 O A:PRO228 4.2 6.1 1.0 O A:HOH683 4.2 30.0 1.0 O A:PHE233 4.3 6.4 1.0 O A:THR230 4.4 10.9 1.0 CD2 A:TYR225 4.5 7.6 1.0 O A:HOH681 4.5 30.0 1.0 CE2 A:TYR225 4.5 8.1 1.0 C A:PHE233 4.5 6.3 1.0 CA A:THR230 4.5 9.3 1.0 CD2 A:TYR229 4.5 6.6 1.0 CG A:TYR229 4.7 6.0 1.0 CB A:THR230 4.7 11.7 1.0 CB A:TYR229 4.7 6.7 1.0 CA A:PHE233 4.8 6.3 1.0 N A:TYR229 4.8 4.9 1.0 CG A:PHE233 4.9 6.1 1.0 CG2 A:THR230 4.9 11.6 1.0 C A:PRO228 4.9 5.0 1.0 C A:THR230 4.9 9.5 1.0

Chlorine binding site 2 out of 2 in the Acyl Transferase From Bacillaene Pks


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Acyl Transferase From Bacillaene Pks within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:12.2 occ:1.00 OG1 A:THR54 3.1 9.2 1.0 O A:HOH640 3.1 8.1 1.0 OE1 A:GLN9 3.4 20.0 1.0 CB A:GLN9 3.5 20.0 1.0 CG A:GLN58 3.6 7.3 1.0 CG2 A:THR57 3.8 8.5 1.0 CB A:THR57 3.8 7.7 1.0 CG A:GLN9 3.8 20.0 1.0 O A:HOH578 3.8 20.8 1.0 CD A:GLN9 4.0 20.0 1.0 CB A:THR54 4.1 8.2 1.0 NE2 A:GLN58 4.1 8.1 1.0 CA A:GLN9 4.2 6.5 1.0 O A:HOH603 4.2 21.2 1.0 CD A:GLN58 4.3 8.1 1.0 CA A:THR54 4.5 7.9 1.0 OG1 A:THR57 4.5 8.0 1.0 N A:GLN58 4.6 6.8 1.0 N A:GLN9 4.7 6.2 1.0 O A:HOH527 4.7 17.0 1.0 O A:HOH561 4.8 6.0 1.0 O A:THR54 4.8 8.4 1.0 C A:THR57 4.9 6.9 1.0 CB A:GLN58 4.9 7.1 1.0 CA A:GLN58 4.9 7.2 1.0

M.Till, N.J.Burton, T.D.Akrill, M.W.Van Der Kamp, G.E.Baker, M.J.Byrne, R.L.Owen, C.L.Willis, P.R.Race. Architectural Hierarchy of Trans-Acting Enoyl Reductases From Polyunsaturated Fatty Acid and Trans-Acyltransferase Polyketide Synthases To Be Published.