Chlorine 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:

Bromine	(Br)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the P53 Cancer Mutant Y220C with Bound Small-Molecule Stabilizer PHIKAN5149, PDB code: 5aba:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1291 b:18.8 occ:1.00 CL A:UL71291 0.0 18.8 1.0 C01 A:UL71291 1.7 16.5 1.0 C3 A:UL71291 2.7 20.3 1.0 C02 A:UL71291 2.7 15.6 1.0 N A:PRO222 3.6 14.6 1.0 C A:GLU221 3.6 14.3 1.0 O A:HOH2092 3.7 34.6 1.0 O A:CYS220 3.8 20.6 1.0 O A:GLU221 3.8 14.3 1.0 CD A:PRO151 3.8 11.4 0.8 CA A:PRO222 3.9 16.7 1.0 SG A:CYS220 3.9 17.4 1.0 CD A:PRO151 4.0 11.5 0.2 C1 A:UL71291 4.0 20.0 1.0 CG A:PRO151 4.0 11.6 0.8 CG A:PRO222 4.0 23.2 1.0 C4 A:UL71291 4.0 11.3 1.0 CD A:PRO222 4.1 18.9 1.0 C A:CYS220 4.2 16.7 1.0 CG2 A:THR150 4.2 19.8 1.0 CA A:GLU221 4.3 19.4 1.0 CB A:PRO222 4.3 19.7 1.0 O A:HOH2094 4.4 30.0 1.0 N A:GLU221 4.4 15.5 1.0 C7 A:UL71291 4.5 18.0 1.0 CG A:PRO151 4.7 11.2 0.2 CB A:CYS220 4.7 10.5 1.0 O A:PRO151 4.8 12.9 1.0 N A:PRO151 4.9 12.5 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1291 b:22.3 occ:1.00 CL B:UL71291 0.0 22.3 1.0 C01 B:UL71291 1.7 19.6 1.0 C3 B:UL71291 2.7 16.8 1.0 C02 B:UL71291 2.7 19.2 1.0 N B:PRO222 3.6 14.7 1.0 C B:GLU221 3.7 16.3 1.0 O B:HOH2092 3.7 32.0 1.0 CA B:PRO222 3.8 17.4 1.0 O B:GLU221 3.8 16.9 1.0 O B:CYS220 3.8 24.9 1.0 O B:HOH2190 3.9 38.5 1.0 CD B:PRO151 3.9 11.6 1.0 CG B:PRO222 4.0 24.1 1.0 SG B:CYS220 4.0 21.9 1.0 C4 B:UL71291 4.0 15.3 1.0 C1 B:UL71291 4.0 19.7 1.0 CG2 B:THR150 4.0 17.0 1.0 CG B:PRO151 4.0 13.8 1.0 CD B:PRO222 4.1 18.1 1.0 CB B:PRO222 4.3 18.9 1.0 C B:CYS220 4.3 21.2 1.0 CA B:GLU221 4.5 17.9 1.0 C7 B:UL71291 4.5 20.4 1.0 N B:GLU221 4.6 17.4 1.0 O B:PRO151 4.6 13.6 1.0 N B:PRO151 4.8 13.4 1.0 CB B:CYS220 5.0 11.7 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