Chlorine in PDB 5du9: First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 2A

The structure of First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 2A, PDB code: 5du9 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)	42.17 / 1.60
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	213.428, 213.428, 52.901, 90.00, 90.00, 120.00
R / Rfree (%)	17.1 / 19.3

The binding sites of Chlorine atom in the First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 2A (pdb code 5du9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 2A, PDB code: 5du9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 2A


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 2A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:30.3 occ:1.00 O A:HOH1144 2.3 42.5 1.0 H A:GLY162 2.5 18.4 1.0 HG A:SER309 2.6 22.1 1.0 HE1 A:HIS157 2.8 24.3 1.0 HB2 A:ASP161 2.8 17.9 1.0 O A:HOH817 3.2 18.5 1.0 N A:GLY162 3.3 15.3 1.0 OG A:SER309 3.4 18.4 1.0 HA A:ASP161 3.4 15.7 1.0 CE1 A:HIS157 3.5 20.3 1.0 CB A:ASP161 3.5 14.9 1.0 HB3 A:SER309 3.7 18.2 1.0 HB3 A:ASP161 3.7 17.9 1.0 NCQ A:UM2503 3.7 21.9 1.0 CA A:ASP161 3.8 13.1 1.0 NE2 A:HIS157 3.8 18.1 1.0 CB A:SER309 3.9 15.2 1.0 O A:HOH905 4.0 25.3 1.0 HA3 A:GLY162 4.0 22.3 1.0 HB2 A:SER309 4.0 18.2 1.0 C A:ASP161 4.1 15.4 1.0 CCO A:UM2503 4.1 21.0 1.0 O A:HOH1129 4.1 27.5 1.0 CA A:GLY162 4.2 18.6 1.0 O A:HOH776 4.3 19.2 1.0 O A:HOH1192 4.5 23.0 1.0 HA2 A:GLY162 4.7 22.3 1.0 ND1 A:HIS157 4.7 18.4 1.0 HE1 A:MET307 4.7 24.5 1.0 O A:HOH967 4.7 28.0 1.0 CG A:ASP161 4.8 14.2 1.0 O A:HOH652 4.9 20.0 1.0 O A:SER386 4.9 15.7 1.0 H A:THR163 4.9 14.2 1.0 CCP A:UM2503 5.0 25.9 1.0

Chlorine binding site 2 out of 2 in the First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of First Condensation Domain of the Calcium-Dependent Antibiotic Synthetase in Complex with Substrate Analogue 2A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:33.2 occ:1.00 O B:HOH1011 2.3 41.0 1.0 HG B:SER309 2.4 29.5 1.0 H B:GLY162 2.5 25.1 1.0 HB2 B:ASP161 2.7 23.8 1.0 HE1 B:HIS157 2.9 30.6 1.0 OG B:SER309 3.2 24.6 1.0 O B:HOH744 3.2 22.9 1.0 N B:GLY162 3.4 20.9 1.0 HA B:ASP161 3.5 24.2 1.0 CB B:ASP161 3.5 19.9 1.0 HB3 B:SER309 3.5 25.2 1.0 CE1 B:HIS157 3.6 25.5 1.0 HB3 B:ASP161 3.6 23.8 1.0 NCQ B:UM2502 3.7 24.4 1.0 CB B:SER309 3.8 21.0 1.0 O B:HOH871 3.8 31.8 1.0 HB2 B:SER309 3.8 25.2 1.0 CA B:ASP161 3.9 20.2 1.0 NE2 B:HIS157 4.0 26.2 1.0 HA3 B:GLY162 4.0 25.7 1.0 O B:HOH1030 4.1 36.6 1.0 C B:ASP161 4.1 20.7 1.0 O B:HOH839 4.1 21.1 1.0 CA B:GLY162 4.3 21.4 1.0 CCO B:UM2502 4.3 34.5 1.0 O B:HOH863 4.5 34.2 1.0 O B:HOH1055 4.6 28.2 1.0 HE1 B:MET307 4.7 37.2 1.0 CG B:ASP161 4.7 20.1 1.0 HA2 B:GLY162 4.8 25.7 1.0 ND1 B:HIS157 4.9 24.2 1.0 O B:SER386 4.9 24.7 1.0 H B:THR163 4.9 26.2 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