Bromine in PDB 5aba: Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149

The structure of Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149, PDB code: 5aba was solved by A.C.Joerger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.44 / 1.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.893, 71.114, 104.939, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 20.3

The structure of Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Bromine atom in the Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149 (pdb code 5aba). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149, PDB code: 5aba:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1291 b:22.0 occ:1.00 BR A:UL71291 0.0 22.0 1.0 C4 A:UL71291 1.9 11.3 1.0 C02 A:UL71291 2.8 15.6 1.0 C7 A:UL71291 2.9 18.0 1.0 O A:LEU145 3.0 9.6 1.0 O1 A:UL71291 3.1 16.4 1.0 O A:HOH2081 3.6 14.2 1.0 C A:LEU145 3.7 8.0 1.0 N A:THR230 3.8 9.3 1.0 CG2 A:VAL147 3.8 12.0 1.0 OG1 A:THR230 3.9 12.8 1.0 CB A:THR230 4.0 9.6 1.0 C01 A:UL71291 4.2 16.5 1.0 C1 A:UL71291 4.2 20.0 1.0 N A:VAL147 4.2 9.4 1.0 CA A:TRP146 4.3 9.3 1.0 CB A:LEU145 4.3 10.4 1.0 N A:TRP146 4.3 8.0 1.0 CA A:CYS229 4.3 12.6 1.0 C A:CYS229 4.4 11.2 1.0 C A:TRP146 4.4 11.1 1.0 CG1 A:VAL147 4.5 9.8 1.0 CG A:PRO223 4.5 16.4 1.0 CA A:THR230 4.6 9.9 1.0 CD A:PRO223 4.6 12.5 1.0 CA A:LEU145 4.6 9.0 1.0 CB A:VAL147 4.6 9.1 1.0 C3 A:UL71291 4.7 20.3 1.0 CB A:CYS229 4.9 12.2 1.0 O A:GLU221 4.9 14.3 1.0

Bromine binding site 2 out of 2 in the Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1291 b:24.5 occ:1.00 BR B:UL71291 0.0 24.5 1.0 C4 B:UL71291 1.9 15.3 1.0 C02 B:UL71291 2.8 19.2 1.0 C7 B:UL71291 2.9 20.4 1.0 O B:LEU145 2.9 11.9 1.0 O1 B:UL71291 3.1 19.5 1.0 O B:HOH2084 3.6 14.4 1.0 C B:LEU145 3.7 11.6 1.0 N B:THR230 3.7 11.6 1.0 OG1 B:THR230 3.8 17.0 1.0 CG2 B:VAL147 3.9 11.6 1.0 CB B:THR230 4.1 12.3 1.0 N B:VAL147 4.1 10.7 1.0 C01 B:UL71291 4.2 19.6 1.0 C1 B:UL71291 4.2 19.7 1.0 CA B:TRP146 4.2 7.5 1.0 CB B:LEU145 4.2 9.2 1.0 CA B:CYS229 4.2 13.1 1.0 N B:TRP146 4.3 8.5 1.0 C B:CYS229 4.4 13.8 1.0 C B:TRP146 4.4 10.5 1.0 CG B:PRO223 4.5 15.8 1.0 CG1 B:VAL147 4.5 11.9 1.0 CA B:THR230 4.5 11.4 1.0 CA B:LEU145 4.6 9.1 1.0 C3 B:UL71291 4.7 16.8 1.0 CB B:VAL147 4.7 11.1 1.0 CD B:PRO223 4.7 14.7 1.0 CB B:CYS229 4.8 11.3 1.0

A.C.Joerger, M.R.Bauer, R.Wilcken, M.G.J.Baud, H.Harbrecht, T.E.Exner, F.M.Boeckler, J.Spencer, A.R.Fersht. Exploiting Transient Protein States For the Design of Small-Molecule Stabilizers of Mutant P53. Structure V. 23 2246 2015.
ISSN: ISSN 0969-2126
PubMed: 26636255
DOI: 10.1016/J.STR.2015.10.016