Chlorine in PDB 5dua: First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 3A

The structure of First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 3A, PDB code: 5dua was solved by K.Bloudoff, D.A.Alonzo, T.M.Schmeing, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.18 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.789, 83.479, 177.589, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 22.1

The binding sites of Chlorine atom in the First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 3A (pdb code 5dua). 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 First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 3A, PDB code: 5dua:

Chlorine binding site 1 out of 1 in the First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 3A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 3A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:40.7 occ:1.00 O B:HOH1028 2.1 42.6 1.0 H B:GLY162 2.5 24.5 1.0 HG B:SER309 2.5 38.6 1.0 HB2 B:ASP161 2.9 17.8 1.0 HE1 B:HIS157 3.0 47.6 1.0 OG B:SER309 3.3 32.2 1.0 N B:GLY162 3.4 20.4 1.0 HA B:ASP161 3.6 26.4 1.0 HB3 B:SER309 3.6 24.7 1.0 O B:HOH727 3.6 25.3 1.0 N11 B:5FQ502 3.6 33.0 1.0 CB B:ASP161 3.7 14.8 1.0 CE1 B:HIS157 3.7 39.7 1.0 CB B:SER309 3.9 20.6 1.0 HB2 B:SER309 3.9 24.7 1.0 HB3 B:ASP161 3.9 17.8 1.0 C09 B:5FQ502 3.9 46.8 1.0 HA3 B:GLY162 3.9 22.3 1.0 O B:HOH929 3.9 35.9 1.0 NE2 B:HIS157 4.0 22.6 1.0 CA B:ASP161 4.0 22.0 1.0 O B:HOH855 4.1 24.2 1.0 C B:ASP161 4.2 24.6 1.0 O B:HOH1015 4.2 35.3 1.0 CA B:GLY162 4.2 18.6 1.0 O B:HOH941 4.4 33.4 1.0 HA2 B:GLY162 4.7 22.3 1.0 C10 B:5FQ502 4.7 46.3 1.0 HE1 B:MET307 4.9 42.0 1.0 H B:THR163 4.9 22.8 1.0 ND1 B:HIS157 4.9 34.3 1.0 CG B:ASP161 4.9 19.3 1.0 O B:HOH1086 5.0 28.2 1.0 O B:HOH718 5.0 26.5 1.0

K.Bloudoff, D.A.Alonzo, T.M.Schmeing. Chemical Probes Allow Structural Insight Into the Condensation Reaction of Nonribosomal Peptide Synthetases. Cell Chem Biol V. 23 331 2016.
ISSN: ISSN 2451-9456
PubMed: 26991102
DOI: 10.1016/J.CHEMBIOL.2016.02.012