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

Protein crystallography data

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

Chlorine Binding Sites:

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 5upq

Go back to Chlorine Binding Sites List in 5upq
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 5upq

Go back to Chlorine Binding Sites List in 5upq
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 5upq

Go back to Chlorine Binding Sites List in 5upq
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

Reference:

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
Page generated: Sat Dec 12 12:31:48 2020

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