Chlorine in PDB 8a9g: Binary Complex of 14-3-3 Zeta Glucocorticoid Receptor (Gr) PT524 Peptide Stabilised By (R)-Para CHLOROPYRROLIDONE1

The structure of Binary Complex of 14-3-3 Zeta Glucocorticoid Receptor (Gr) PT524 Peptide Stabilised By (R)-Para CHLOROPYRROLIDONE1, PDB code: 8a9g was solved by C.C.Munier, K.Edman, M.W.D.Perry, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.85 / 1.96
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.35, 78.07, 122.57, 90, 90, 90
R / Rfree (%)	25 / 26.1

The structure of Binary Complex of 14-3-3 Zeta Glucocorticoid Receptor (Gr) PT524 Peptide Stabilised By (R)-Para CHLOROPYRROLIDONE1 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Binary Complex of 14-3-3 Zeta Glucocorticoid Receptor (Gr) PT524 Peptide Stabilised By (R)-Para CHLOROPYRROLIDONE1 (pdb code 8a9g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Binary Complex of 14-3-3 Zeta Glucocorticoid Receptor (Gr) PT524 Peptide Stabilised By (R)-Para CHLOROPYRROLIDONE1, PDB code: 8a9g:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Binary Complex of 14-3-3 Zeta Glucocorticoid Receptor (Gr) PT524 Peptide Stabilised By (R)-Para CHLOROPYRROLIDONE1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Binary Complex of 14-3-3 Zeta Glucocorticoid Receptor (Gr) PT524 Peptide Stabilised By (R)-Para CHLOROPYRROLIDONE1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:91.7 occ:1.00 CL1 A:QJK302 0.0 91.7 1.0 C11 A:QJK302 1.7 91.7 1.0 C12 A:QJK302 2.7 91.6 1.0 C10 A:QJK302 2.7 91.7 1.0 CD1 A:LEU220 3.7 43.4 1.0 CB A:LEU216 3.7 36.2 1.0 O C:HOH613 3.7 37.7 1.0 C13 A:QJK302 4.0 91.6 1.0 CD2 C:LEU525 4.0 44.6 1.0 C9 A:QJK302 4.0 91.7 1.0 CG1 A:ILE217 4.0 39.0 1.0 CD1 C:LEU525 4.1 44.3 1.0 OE1 C:GLN527 4.4 68.6 1.0 C A:LEU216 4.4 41.5 1.0 CG A:LEU216 4.4 43.5 1.0 CG A:LEU220 4.4 43.2 1.0 N A:ILE217 4.5 35.7 1.0 CD1 A:LEU216 4.5 43.5 1.0 C14 A:QJK302 4.5 91.7 1.0 O A:LEU216 4.6 41.0 1.0 CG C:LEU525 4.7 44.0 1.0 CD2 A:LEU216 4.7 46.1 1.0 CA A:LEU216 4.7 36.4 1.0 CA A:ILE217 4.8 34.6 1.0 CD1 A:ILE217 4.9 44.9 1.0 O A:HOH431 5.0 58.8 1.0

Chlorine binding site 2 out of 2 in the Binary Complex of 14-3-3 Zeta Glucocorticoid Receptor (Gr) PT524 Peptide Stabilised By (R)-Para CHLOROPYRROLIDONE1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Binary Complex of 14-3-3 Zeta Glucocorticoid Receptor (Gr) PT524 Peptide Stabilised By (R)-Para CHLOROPYRROLIDONE1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:78.2 occ:1.00 CL1 B:QJK303 0.0 78.2 1.0 C11 B:QJK303 1.7 78.2 1.0 C12 B:QJK303 2.7 78.2 1.0 C10 B:QJK303 2.7 78.2 1.0 CD1 B:LEU220 3.6 35.2 1.0 CG B:LEU216 3.7 41.6 1.0 CD2 B:LEU216 3.7 44.4 1.0 CB B:LEU216 3.9 35.0 1.0 C13 B:QJK303 4.0 78.3 1.0 C9 B:QJK303 4.0 78.2 1.0 CD1 D:LEU525 4.2 41.5 1.0 CG1 B:ILE217 4.2 37.1 1.0 CD2 D:LEU525 4.2 41.7 1.0 C B:LEU216 4.4 39.3 1.0 CG B:LEU220 4.5 35.6 1.0 N B:ILE217 4.5 32.7 1.0 C14 B:QJK303 4.5 78.4 1.0 O B:LEU216 4.6 39.2 1.0 CG D:LEU525 4.7 41.1 1.0 CA B:LEU216 4.8 34.9 1.0 CA B:ILE217 4.8 31.1 1.0 O B:HOH450 4.9 41.9 1.0 OE1 D:GLN527 4.9 65.8 1.0

J.S.Pallesen, C.C.Munier, F.Bosica, S.A.Andrei, K.Edman, A.Gunnarsson, G.La Sala, O.D.Putra, S.Srdanovic, A.J.Wilson, L.Wissler, C.Ottmann, M.W.D.Perry, G.O'mahony. Designing Selective Drug-Like Molecular Glues For the Glucocorticoid Receptor/14-3-3 Protein-Protein Interaction. J.Med.Chem. V. 65 16818 2022.
ISSN: ISSN 0022-2623
PubMed: 36484727
DOI: 10.1021/ACS.JMEDCHEM.2C01635