Bromine in PDB 7bdy: 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B

All present enzymatic activity of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B:
5.2.1.8;

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B, PDB code: 7bdy was solved by M.Wolter, L.V.Dijck, P.J.Cossar, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.15 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.305, 111.924, 62.537, 90, 90, 90
R / Rfree (%)	16.5 / 19.9

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Fluorine	(F)	1 atom
Chlorine	(Cl)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Bromine atom in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B (pdb code 7bdy). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B, PDB code: 7bdy:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:60.9 occ:1.00 BR1 A:TJK301 0.0 60.9 1.0 C06 A:TJK301 2.0 55.1 1.0 C08 A:TJK301 2.9 58.8 1.0 C03 A:TJK301 3.0 40.5 1.0 C02 A:TJK301 3.4 25.3 1.0 CE2 A:PHE119 3.4 19.6 1.0 OG A:SER45 3.5 13.0 1.0 O P:HOH103 3.6 39.4 1.0 CZ3 P:TRP73 3.7 39.6 1.0 CZ A:PHE119 3.9 9.5 1.0 O A:HOH435 3.9 24.0 1.0 CE3 P:TRP73 4.0 39.0 1.0 CH2 P:TRP73 4.1 45.3 1.0 CB A:SER45 4.1 10.4 1.0 O A:HOH568 4.2 11.2 1.0 C09 A:TJK301 4.2 55.3 1.0 C04 A:TJK301 4.2 28.8 1.0 CE A:LYS122 4.4 35.2 1.0 CD2 A:PHE119 4.4 14.0 1.0 ND2 A:ASN42 4.4 48.1 1.0 CD1 A:ILE168 4.6 33.2 1.0 CD2 P:TRP73 4.7 44.7 1.0 NZ A:LYS122 4.7 29.0 1.0 C05 A:TJK301 4.7 17.1 1.0 CZ2 P:TRP73 4.7 38.7 1.0 CE2 P:TRP73 5.0 48.6 1.0

Bromine binding site 2 out of 2 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068B within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:164.9 occ:1.00 BR2 A:TJK301 0.0 164.9 1.0 C17 A:TJK301 1.9 116.8 1.0 C19 A:TJK301 2.9 96.6 1.0 C16 A:TJK301 2.9 104.6 1.0 O A:HOH484 3.1 21.9 1.0 OD A:CSO38 3.1 17.6 0.5 SG A:CSO38 3.8 17.0 0.5 OE2 A:GLU115 3.9 49.9 1.0 C12 A:TJK301 4.2 87.4 1.0 C15 A:TJK301 4.2 94.4 1.0 SG A:CSO38 4.2 15.7 0.5 ND2 A:ASN42 4.2 48.1 1.0 CD2 A:PHE119 4.4 14.0 1.0 CB A:ILE168 4.4 13.8 1.0 CE2 A:PHE119 4.7 19.6 1.0 C13 A:TJK301 4.7 94.2 1.0 OD1 A:ASN42 4.8 46.9 1.0 CD1 A:ILE168 4.8 33.2 1.0 CG1 A:ILE168 4.9 17.6 1.0 CD A:GLU115 4.9 51.1 1.0 CG A:ASN42 5.0 27.2 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