Chlorine in PDB 5upt: Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP468 Ligand

The structure of Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP468 Ligand, PDB code: 5upt was solved by J.Osipiuk, C.Hatzos-Skintges, M.Endres, G.Babnigg, J.D.Rudolf, C.Y.Chang, M.Ma, B.Shen, G.N.Phillips Jr., A.Joachimiak, Midwest Center Forstructural Genomics (Mcsg), Enzyme Discovery For Natural Productbiosynthesis (Natpro), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.20 / 1.92
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	146.158, 146.158, 71.138, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 19.6

The binding sites of Chlorine atom in the Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP468 Ligand (pdb code 5upt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP468 Ligand, PDB code: 5upt:

Chlorine binding site 1 out of 1 in the Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP468 Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP468 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl709 b:33.3 occ:1.00 NH1 A:ARG11 3.1 24.8 1.0 O A:HOH1044 3.2 27.8 1.0 OG1 A:THR5 3.2 24.3 1.0 O A:HOH973 3.2 24.6 1.0 O A:LEU158 3.5 28.8 1.0 O A:HOH864 3.6 34.7 1.0 O A:HOH836 3.6 45.6 1.0 O A:HOH902 3.7 33.7 1.0 CG1 A:ILE160 3.8 23.6 1.0 CB A:ILE160 3.8 23.8 1.0 NH2 A:ARG11 3.9 25.9 1.0 CZ A:ARG11 3.9 26.6 1.0 CB A:THR5 4.0 23.5 1.0 CG2 A:THR5 4.0 23.7 1.0 N A:ILE160 4.2 25.1 1.0 OD1 A:ASP8 4.4 31.5 1.0 CA A:ILE160 4.6 25.0 1.0 C A:LEU158 4.7 29.8 1.0 CA A:GLY7 4.8 23.1 1.0 O A:ILE160 4.9 24.1 1.0 CA A:LYS76 4.9 22.1 1.0 N A:ASP8 4.9 21.7 1.0 CG2 A:ILE160 5.0 24.9 1.0 O A:GLY75 5.0 21.9 1.0 CG A:ASP8 5.0 31.2 1.0

N.Wang, J.D.Rudolf, L.B.Dong, J.Osipiuk, C.Hatzos-Skintges, M.Endres, C.Y.Chang, G.Babnigg, A.Joachimiak, G.N.Phillips, B.Shen. Natural Separation of the Acyl-Coa Ligase Reaction Results in A Non-Adenylating Enzyme. Nat. Chem. Biol. V. 14 730 2018.
ISSN: ESSN 1552-4469
PubMed: 29867143
DOI: 10.1038/S41589-018-0061-0