Chlorine in PDB 7axn: 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026

All present enzymatic activity of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026:
5.2.1.8;

The structure of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026, PDB code: 7axn was solved by M.Wolter, L.V.Dijck, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.97 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.027, 111.94, 62.47, 90, 90, 90
R / Rfree (%)	16.6 / 18.2

The structure of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026 also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026 (pdb code 7axn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026, PDB code: 7axn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:33.3 occ:1.00 CL1 A:S6B301 0.0 33.3 1.0 C02 A:S6B301 1.8 23.9 1.0 C08 A:S6B301 2.7 26.8 1.0 C03 A:S6B301 2.7 27.9 1.0 OD1 A:ASN42 3.0 29.2 1.0 N09 A:S6B301 3.1 30.8 1.0 C10 A:S6B301 3.3 32.3 1.0 CG A:ASN42 3.5 27.0 1.0 CH2 P:TRP73 3.7 32.8 1.0 O P:HOH107 3.8 44.6 1.0 CZ2 P:TRP73 3.9 27.4 1.0 ND2 A:ASN42 3.9 29.7 1.0 O P:HOH115 4.0 44.7 1.0 O A:HOH664 4.0 50.5 1.0 C04 A:S6B301 4.0 26.0 1.0 C07 A:S6B301 4.0 25.1 1.0 C13 A:S6B301 4.0 25.4 1.0 CE2 A:PHE119 4.2 18.5 1.0 C11 A:S6B301 4.3 28.2 1.0 CD1 A:ILE168 4.4 31.7 1.0 CB A:ASN42 4.5 17.3 1.0 C06 A:S6B301 4.5 22.0 1.0 CZ3 P:TRP73 4.6 29.5 1.0 N12 A:S6B301 4.7 32.2 1.0 CE2 P:TRP73 4.8 25.9 1.0 O A:HOH402 4.8 32.1 1.0 CZ A:PHE119 4.9 17.0 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 and Covalently Bound TCF521-026 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:21.4 occ:0.75 NZ A:LYS9 3.2 18.2 1.0 CD A:LYS9 3.7 15.7 1.0 CE A:LYS9 3.7 16.4 1.0 CZ A:PHE25 4.3 16.8 1.0 CE2 A:PHE25 4.5 14.8 1.0 CE A:MET1 4.7 22.5 1.0 CG A:LYS9 4.9 15.3 1.0 O A:HOH698 4.9 49.4 1.0

P.J.Cossar, M.Wolter, L.Van Dijck, D.Valenti, L.M.Levy, C.Ottmann, L.Brunsveld. Reversible Covalent Imine-Tethering For Selective Stabilization of 14-3-3 Hub Protein Interactions. J.Am.Chem.Soc. 2021.
ISSN: ESSN 1520-5126
PubMed: 34047554
DOI: 10.1021/JACS.1C03035