Bromine in PDB 6si3: P53 Cancer Mutant Y220S in Complex with Small-Molecule Stabilizer PK9301

The structure of P53 Cancer Mutant Y220S in Complex with Small-Molecule Stabilizer PK9301, PDB code: 6si3 was solved by A.C.Joerger, M.R.Bauer, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.57 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.982, 71.298, 105.417, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 17.6

The structure of P53 Cancer Mutant Y220S in Complex with Small-Molecule Stabilizer PK9301 also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Zinc	(Zn)	2 atoms

The binding sites of Bromine atom in the P53 Cancer Mutant Y220S in Complex with Small-Molecule Stabilizer PK9301 (pdb code 6si3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the P53 Cancer Mutant Y220S in Complex with Small-Molecule Stabilizer PK9301, PDB code: 6si3:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the P53 Cancer Mutant Y220S in Complex with Small-Molecule Stabilizer PK9301


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of P53 Cancer Mutant Y220S in Complex with Small-Molecule Stabilizer PK9301 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:65.9 occ:1.00 BR A:LEB402 0.0 65.9 1.0 C12 A:LEB402 1.9 46.3 1.0 C13 A:LEB402 2.8 34.6 1.0 C11 A:LEB402 2.8 38.1 1.0 O A:SER220 3.3 25.0 1.0 O A:PRO152 3.8 16.3 1.0 O A:PRO151 3.9 17.2 1.0 C A:SER220 3.9 21.8 1.0 O A:HOH539 3.9 28.7 1.0 CG A:PRO151 4.1 18.4 1.0 O A:HOH576 4.1 29.3 1.0 C8 A:LEB402 4.1 24.0 1.0 C10 A:LEB402 4.1 29.9 1.0 CB A:SER220 4.2 21.4 1.0 OG A:SER220 4.3 25.1 1.0 CB A:THR155 4.4 14.1 1.0 C A:PRO152 4.5 15.8 1.0 N A:GLU221 4.5 22.1 1.0 C A:PRO151 4.6 15.8 1.0 CA A:SER220 4.7 19.2 1.0 C9 A:LEB402 4.7 23.2 1.0 CA A:GLU221 4.7 24.0 1.0 CD A:PRO151 4.7 16.4 1.0 OG1 A:THR155 4.8 15.2 1.0 CA A:PRO153 4.8 16.0 1.0 O A:HOH693 4.9 42.5 1.0 CD A:PRO222 4.9 23.2 1.0 N A:PRO153 4.9 16.0 1.0 CB A:PRO151 4.9 17.5 1.0 C A:GLU221 4.9 21.7 1.0

Bromine binding site 2 out of 2 in the P53 Cancer Mutant Y220S in Complex with Small-Molecule Stabilizer PK9301


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of P53 Cancer Mutant Y220S in Complex with Small-Molecule Stabilizer PK9301 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:64.9 occ:1.00 BR B:LEB402 0.0 64.9 1.0 C12 B:LEB402 1.9 45.7 1.0 C13 B:LEB402 2.8 34.5 1.0 C11 B:LEB402 2.8 37.4 1.0 O B:SER220 3.3 25.7 1.0 O B:PRO152 3.7 17.1 1.0 O B:PRO151 3.7 19.3 1.0 C B:SER220 4.0 21.1 1.0 O B:HOH589 4.0 27.4 1.0 C8 B:LEB402 4.1 24.2 1.0 C10 B:LEB402 4.1 29.0 1.0 CG B:PRO151 4.2 18.7 1.0 C B:PRO152 4.3 17.0 1.0 CB B:SER220 4.3 19.8 1.0 CB B:THR155 4.4 13.7 1.0 C B:PRO151 4.5 17.9 1.0 CA B:PRO153 4.6 17.9 1.0 N B:GLU221 4.6 20.7 1.0 OG B:SER220 4.6 22.5 1.0 C9 B:LEB402 4.7 23.4 1.0 N B:PRO153 4.7 17.7 1.0 CA B:GLU221 4.7 23.0 1.0 OG1 B:THR155 4.7 14.5 1.0 CA B:SER220 4.8 18.2 1.0 CD B:PRO151 4.8 17.6 1.0 CD B:PRO222 4.8 23.7 1.0 C B:GLU221 4.9 21.6 1.0 CB B:PRO151 5.0 18.1 1.0 N B:THR155 5.0 13.8 1.0 N B:PRO222 5.0 22.1 1.0

M.R.Bauer, A.Kramer, G.Settanni, R.N.Jones, X.Ni, R.Khan Tareque, A.R.Fersht, J.Spencer, A.C.Joerger. Targeting Cavity-Creating P53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm. Acs Chem.Biol. 2020.
ISSN: ESSN 1554-8937
PubMed: 31990523
DOI: 10.1021/ACSCHEMBIO.9B00748