Chlorine in PDB 6hn2: Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5

The structure of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5, PDB code: 6hn2 was solved by E.Sijbesma, K.K.Hallenbeck, S.Leysen, M.R.Arkin, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.13 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.056, 112.364, 62.441, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 20.8

The structure of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5 (pdb code 6hn2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5, PDB code: 6hn2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:23.4 occ:0.65 CL1 A:GF8303 0.0 23.4 0.7 C11 A:GF8303 1.8 21.6 0.7 C13 A:GF8303 2.7 24.4 0.7 C10 A:GF8303 2.8 20.8 0.7 CL2 A:GF8303 3.1 27.9 0.7 CE A:LYS122 3.5 11.6 1.0 CD A:LYS122 3.7 8.6 1.0 CA A:ILE168 3.7 11.1 1.0 O A:ILE168 3.9 9.3 1.0 C15 A:GF8303 4.1 24.7 0.7 C09 A:GF8303 4.1 22.4 0.7 O A:PRO167 4.1 9.5 1.0 CA A:GLY171 4.1 8.4 1.0 NZ A:LYS122 4.1 14.5 1.0 CG2 A:ILE168 4.3 12.4 1.0 CG1 A:ILE168 4.3 16.0 1.0 CB A:ILE168 4.3 13.7 1.0 C A:ILE168 4.3 10.2 1.0 CG2 B:VAL595 4.4 15.6 1.0 C A:GLY171 4.5 7.9 1.0 N A:LEU172 4.5 6.4 1.0 O A:HOH509 4.6 26.5 1.0 C08 A:GF8303 4.6 26.8 0.7 N A:ILE168 4.6 9.5 1.0 N A:GLY171 4.6 8.8 1.0 CE2 A:PHE119 4.7 21.8 1.0 C A:PRO167 4.7 10.0 1.0 CD2 A:PHE119 4.7 17.1 1.0

Chlorine binding site 2 out of 2 in the Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ternary Complex of Estrogen Receptor Alpha Peptide and 14-3-3 Sigma C42 Mutant Bound to Disulfide Fragment Ppi Stabilizer 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:27.9 occ:0.65 CL2 A:GF8303 0.0 27.9 0.7 C13 A:GF8303 1.8 24.4 0.7 C11 A:GF8303 2.7 21.6 0.7 C15 A:GF8303 2.8 24.7 0.7 O A:HOH509 2.8 26.5 1.0 CL1 A:GF8303 3.1 23.4 0.7 OXT B:VAL595 3.4 17.7 1.0 NZ A:LYS122 3.9 14.5 1.0 CE2 A:PHE119 3.9 21.8 1.0 C10 A:GF8303 4.0 20.8 0.7 C08 A:GF8303 4.1 26.8 0.7 C B:VAL595 4.1 19.1 1.0 O B:VAL595 4.4 17.6 1.0 CZ A:PHE119 4.4 16.9 1.0 CE A:LYS122 4.4 11.6 1.0 S01 A:GF8303 4.5 25.6 0.7 OG A:SER45 4.5 18.0 1.0 C09 A:GF8303 4.5 22.4 0.7 CG2 B:VAL595 4.6 15.6 1.0 CD2 A:PHE119 4.8 17.1 1.0 CB B:VAL595 4.9 14.2 1.0

E.Sijbesma, K.K.Hallenbeck, S.Leysen, P.J.De Vink, L.Skora, W.Jahnke, L.Brunsveld, M.R.Arkin, C.Ottmann. Site-Directed Fragment-Based Screening For the Discovery of Protein-Protein Interaction Stabilizers. J. Am. Chem. Soc. V. 141 3524 2019.
ISSN: ESSN 1520-5126
PubMed: 30707565
DOI: 10.1021/JACS.8B11658