Chlorine in PDB 7bab: Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi, PDB code: 7bab was solved by E.Sijbesma, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.40 / 1.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.72, 112.164, 62.513, 90, 90, 90
R / Rfree (%)	19.3 / 20.1

The structure of Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi (pdb code 7bab). 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 Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi, PDB code: 7bab:

Chlorine binding site 1 out of 1 in the Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cys-42-Tethered Stabilizer 13 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:47.6 occ:1.00 CL A:T6W304 0.0 47.6 1.0 C11 A:T6W304 1.8 31.3 1.0 C10 A:T6W304 2.8 33.5 1.0 C6 A:T6W304 2.8 34.7 1.0 O1 A:T6W304 3.0 44.6 1.0 O A:HOH569 3.7 31.6 1.0 CD1 A:ILE219 3.8 23.9 1.0 CG1 A:ILE219 3.8 18.5 1.0 C9 A:T6W304 4.0 24.0 1.0 C7 A:T6W304 4.1 32.5 1.0 CB B:VAL595 4.2 14.9 1.0 CG1 B:VAL595 4.2 16.0 1.0 C1 A:T6W304 4.3 46.1 1.0 CG2 B:VAL595 4.4 17.1 1.0 CD2 A:LEU218 4.5 35.1 1.0 C8 A:T6W304 4.6 28.4 1.0 C5 A:T6W304 4.8 37.7 1.0 N A:T6W304 4.8 39.4 1.0 O B:HOH604 5.0 30.3 1.0

E.Sijbesma, K.K.Hallenbeck, S.A.Andrei, R.R.Rust, J.M.C.Adriaans, L.Brunsveld, M.R.Arkin, C.Ottmann. Exploration of A 14-3-3 Ppi Pocket By Covalent Fragments As Stabilizers. Acs Med.Chem.Lett. V. 12 976 2021.
ISSN: ISSN 1948-5875
PubMed: 34136078
DOI: 10.1021/ACSMEDCHEMLETT.1C00088