Chlorine in PDB 7bju: Crystal Structure of the Ligand-Binding Domains of the Heterodimer Ecr/Usp Bound to the Synthetic Agonist BYI08346

The structure of Crystal Structure of the Ligand-Binding Domains of the Heterodimer Ecr/Usp Bound to the Synthetic Agonist BYI08346, PDB code: 7bju was solved by C.Browning, A.G.Mcewen, I.M.L.Billas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.40 / 2.85
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	147.875, 147.875, 59.776, 90, 90, 120
R / Rfree (%)	18.3 / 23.1

The structure of Crystal Structure of the Ligand-Binding Domains of the Heterodimer Ecr/Usp Bound to the Synthetic Agonist BYI08346 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Ligand-Binding Domains of the Heterodimer Ecr/Usp Bound to the Synthetic Agonist BYI08346 (pdb code 7bju). 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 Crystal Structure of the Ligand-Binding Domains of the Heterodimer Ecr/Usp Bound to the Synthetic Agonist BYI08346, PDB code: 7bju:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Ligand-Binding Domains of the Heterodimer Ecr/Usp Bound to the Synthetic Agonist BYI08346


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Ligand-Binding Domains of the Heterodimer Ecr/Usp Bound to the Synthetic Agonist BYI08346 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl602 b:52.3 occ:0.60 CL8 D:834602 0.0 52.3 0.6 C5 D:834602 1.7 57.2 1.0 C4 D:834602 2.7 58.1 1.0 C6 D:834602 2.7 62.6 1.0 OD1 D:ASN504 3.0 52.9 1.0 C7 D:834602 3.1 64.7 1.0 N18 D:834602 3.2 57.4 1.0 N12 D:834602 3.3 63.5 1.0 CG D:ASN504 3.5 55.6 1.0 CH2 D:TRP526 3.9 55.2 1.0 CZ2 D:TRP526 4.0 49.4 1.0 C3 D:834602 4.0 55.5 1.0 CE D:MET381 4.0 50.0 1.0 C1 D:834602 4.0 64.0 1.0 N9 D:834602 4.0 59.4 1.0 C19 D:834602 4.1 51.7 1.0 ND2 D:ASN504 4.2 57.4 1.0 CB D:SER377 4.2 51.2 1.0 CB D:ASN504 4.2 51.4 1.0 CB D:MET380 4.3 48.8 1.0 CA D:SER377 4.3 41.6 1.0 C11 D:834602 4.4 60.9 1.0 O D:SER377 4.4 47.6 1.0 C2 D:834602 4.5 57.3 1.0 C35 D:834602 4.6 55.2 1.0 C10 D:834602 4.7 63.5 1.0 CG D:MET380 4.8 44.8 1.0 CZ3 D:TRP526 4.9 61.6 1.0 C D:SER377 4.9 46.9 1.0 C40 D:834602 5.0 55.8 1.0 O34 D:834602 5.0 62.5 1.0 CE2 D:TRP526 5.0 62.5 1.0 SD D:MET381 5.0 50.9 1.0 C41 D:834602 5.0 51.3 1.0

C.Browning, A.G.Mcewen, K.Mori, T.Yokoi, D.Moras, Y.Nakagawa, I.M.L.Billas. Nonsteroidal Ecdysone Receptor Agonists Use A Water Channel For Binding to the Ecdysone Receptor Complex Ecr/Usp. J Pestic Sci V. 46 88 2021.
ISSN: ISSN 1348-589X
PubMed: 33746550
DOI: 10.1584/JPESTICS.D20-095