Chlorine in PDB 7e3z: Non-Ribosomal Peptide Synthetases, Thioesterase

The structure of Non-Ribosomal Peptide Synthetases, Thioesterase, PDB code: 7e3z was solved by Y.E.Jung, S.S.Cha, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.07 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.73, 66.45, 45.29, 90, 98.06, 90
R / Rfree (%)	18 / 20.3

The binding sites of Chlorine atom in the Non-Ribosomal Peptide Synthetases, Thioesterase (pdb code 7e3z). 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 Non-Ribosomal Peptide Synthetases, Thioesterase, PDB code: 7e3z:

Chlorine binding site 1 out of 1 in the Non-Ribosomal Peptide Synthetases, Thioesterase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Non-Ribosomal Peptide Synthetases, Thioesterase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.4 occ:1.00 OG A:SER97 3.0 17.3 1.0 O A:HOH406 3.2 22.7 1.0 N A:CYS32 3.2 13.1 1.0 N A:MET98 3.3 11.7 1.0 CB A:CYS32 3.4 15.2 1.0 CB A:SER97 3.6 12.8 1.0 CB A:MET98 3.6 14.8 1.0 SG A:CYS32 3.8 21.2 1.0 CB A:TYR31 3.9 15.5 1.0 CA A:CYS32 3.9 14.6 1.0 O A:HOH580 3.9 36.8 1.0 CA A:MET98 4.0 13.2 1.0 C A:TYR31 4.2 12.7 1.0 CA A:TYR31 4.2 12.8 1.0 C A:SER97 4.3 12.8 1.0 CH2 A:TRP153 4.4 26.1 1.0 CA A:SER97 4.5 12.4 1.0 O A:CYS32 4.7 17.7 1.0 CZ2 A:TRP153 4.8 23.1 1.0 C A:CYS32 4.9 14.3 1.0 O A:HOH571 4.9 36.8 1.0 CG A:MET98 5.0 14.4 1.0 CG A:TYR31 5.0 15.6 1.0

M.S.Kim, M.Bae, Y.E.Jung, J.M.Kim, S.Hwang, M.C.Song, Y.H.Ban, E.S.Bae, S.Hong, S.K.Lee, S.S.Cha, D.C.Oh, Y.J.Yoon. Unprecedented Noncanonical Features of the Nonlinear Nonribosomal Peptide Synthetase Assembly Line For WS9326A Biosynthesis. Angew.Chem.Int.Ed.Engl. V. 60 19766 2021.
ISSN: ESSN 1521-3773
PubMed: 33963654
DOI: 10.1002/ANIE.202103872