Chlorine in PDB 5upq: Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP465 Ligand

The structure of Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP465 Ligand, PDB code: 5upq 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)	38.50 / 2.42
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.608, 145.737, 145.756, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 28.5

The binding sites of Chlorine atom in the Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP465 Ligand (pdb code 5upq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP465 Ligand, PDB code: 5upq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP465 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 SBNP465 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl708 b:69.5 occ:1.00 N A:GLU111 3.1 43.5 1.0 CA A:GLN110 3.8 39.9 1.0 C A:GLN110 4.0 41.3 1.0 CA A:GLU111 4.0 43.9 1.0 CD2 A:HIS113 4.1 51.8 1.0 CG A:GLN110 4.2 39.8 1.0 NE2 A:HIS113 4.2 55.1 1.0 O A:HIS109 4.3 40.3 1.0 CB A:GLN110 4.5 39.3 1.0 N A:GLN110 4.8 41.0 1.0 C A:HIS109 4.9 40.0 1.0 CG A:GLU111 5.0 48.5 1.0 CB A:GLU111 5.0 46.1 1.0 C A:GLU111 5.0 42.2 1.0

Chlorine binding site 2 out of 3 in the Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP465 Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP465 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl709 b:60.1 occ:1.00 N A:SER477 3.7 47.1 1.0 CB A:SER477 3.9 47.2 1.0 CA A:ALA476 4.3 49.4 1.0 CA A:SER477 4.5 45.1 1.0 C A:ALA476 4.5 47.2 1.0 CB A:ALA476 4.7 48.9 1.0

Chlorine binding site 3 out of 3 in the Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP465 Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Acyl-Coa Synthetase PTMA2 From Streptomyces Platensis in Complex with SBNP465 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl710 b:78.6 occ:1.00 N B:SER384 3.0 54.8 1.0 CA B:SER384 3.7 53.2 1.0 C B:ARG383 4.0 51.4 1.0 CA B:ARG383 4.1 49.0 1.0 N B:GLY385 4.6 49.5 1.0 O B:PHE382 4.6 46.4 1.0 C B:SER384 4.7 51.3 1.0 OG B:SER384 4.7 51.7 1.0 CB B:ARG383 4.8 50.2 1.0 CB B:SER384 4.9 51.6 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