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Chlorine in PDB 8auy: Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298)

Protein crystallography data

The structure of Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298), PDB code: 8auy was solved by E.J.Visser, E.M.F.Vandenboorn, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.23 / 1.50
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 81.971, 112.406, 62.344, 90, 90, 90
R / Rfree (%) 19.7 / 22.7

Other elements in 8auy:

The structure of Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298) also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298) (pdb code 8auy). 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 Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298), PDB code: 8auy:

Chlorine binding site 1 out of 1 in 8auy

Go back to Chlorine Binding Sites List in 8auy
Chlorine binding site 1 out of 1 in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:18.9
occ:1.00
CL2 A:O2X304 0.0 18.9 1.0
C16 A:O2X304 1.7 19.2 1.0
C17 A:O2X304 2.7 22.0 1.0
C15 A:O2X304 2.7 21.6 1.0
CD A:LYS122 3.6 9.0 1.0
CE A:LYS122 3.6 9.9 1.0
CA A:ILE168 3.9 10.0 1.0
CE1 A:PHE119 3.9 12.6 1.0
CD1 A:PHE119 4.0 11.7 1.0
C18 A:O2X304 4.0 23.3 1.0
C14 A:O2X304 4.0 23.1 1.0
O A:HOH543 4.2 17.2 1.0
NZ A:LYS122 4.2 10.0 1.0
O A:ILE168 4.2 8.5 1.0
CG2 A:ILE168 4.2 11.6 1.0
CG1 A:ILE168 4.3 13.7 1.0
CB A:ILE168 4.4 11.0 1.0
O A:PRO167 4.4 10.7 1.0
CA A:GLY171 4.5 8.1 1.0
C13 A:O2X304 4.5 22.9 1.0
C A:ILE168 4.5 10.4 1.0
CG2 B:VAL595 4.7 13.3 1.0
N A:ILE168 4.7 8.3 1.0
C A:GLY171 4.8 8.9 1.0
N A:LEU172 4.8 8.7 1.0
C A:PRO167 4.9 10.6 1.0

Reference:

M.Konstantinidou, E.J.Visser, E.Vandenboorn, S.Chen, P.Jaishankar, M.Overmans, S.Dutta, R.J.Neitz, A.R.Renslo, C.Ottmann, L.Brunsveld, M.R.Arkin. Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 Sigma /Er Alpha Protein-Protein Interaction From Nonselective Fragments. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37676236
DOI: 10.1021/JACS.3C05161
Page generated: Sun Jul 13 09:17:37 2025

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