Chlorine in PDB 5aom: Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883

The structure of Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883, PDB code: 5aom was solved by A.C.Joerger, F.M.Boeckler, R.Wilcken, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.73 / 1.74
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.160, 71.270, 105.110, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 19.1

The structure of Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883 (pdb code 5aom). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883, PDB code: 5aom:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883


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 PHIKAN883 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1291 b:19.7 occ:1.00 CL A:FY81291 0.0 19.7 1.0 C7 A:FY81291 1.7 18.4 1.0 C3 A:FY81291 2.7 15.8 1.0 C8 A:FY81291 2.7 14.6 1.0 CL A:FY81292 3.4 25.2 0.6 N A:PRO222 3.5 22.1 1.0 C A:GLU221 3.6 22.0 1.0 CD A:PRO151 3.6 14.3 1.0 O A:GLU221 3.7 19.2 1.0 CA A:PRO222 3.7 20.4 1.0 CG A:PRO151 3.7 11.9 1.0 CB A:CYS220 3.9 19.4 1.0 C2 A:FY81291 4.0 12.7 1.0 C6 A:FY81291 4.0 13.5 1.0 CD A:PRO222 4.0 26.0 1.0 C7 A:FY81292 4.0 22.4 0.6 C8 A:FY81292 4.1 20.1 0.6 N A:GLU221 4.2 25.4 1.0 CG2 A:THR150 4.3 15.5 1.0 CB A:PRO222 4.3 25.0 1.0 CA A:GLU221 4.3 26.0 1.0 C A:CYS220 4.4 27.9 1.0 C4 A:FY81291 4.5 13.1 1.0 N A:PRO151 4.7 13.6 1.0 CA A:CYS220 4.8 18.6 1.0 CG A:PRO222 4.8 27.7 1.0 O A:HOH2177 4.8 24.7 1.0 O A:CYS220 4.8 28.0 1.0 O A:PRO151 4.9 15.1 1.0

Chlorine binding site 2 out of 4 in the Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883


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 PHIKAN883 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1292 b:25.2 occ:0.59 CL A:FY81292 0.0 25.2 0.6 C7 A:FY81292 1.7 22.4 0.6 C3 A:FY81292 2.7 24.3 0.6 C8 A:FY81292 2.7 20.1 0.6 O A:PRO152 3.2 14.8 1.0 O A:CYS220 3.4 28.0 1.0 CL A:FY81291 3.4 19.7 1.0 CB A:CYS220 3.7 19.4 1.0 O A:HOH2091 3.8 22.1 1.0 C A:CYS220 3.8 27.9 1.0 CB A:THR155 3.9 12.8 1.0 O A:PRO151 3.9 15.1 1.0 C2 A:FY81292 4.0 27.3 0.6 C6 A:FY81292 4.0 23.6 0.6 C A:PRO152 4.0 16.3 1.0 CA A:PRO153 4.2 15.7 1.0 CG A:PRO151 4.2 11.9 1.0 OG1 A:THR155 4.2 12.1 1.0 N A:THR155 4.3 11.4 1.0 CA A:CYS220 4.3 18.6 1.0 O A:THR155 4.4 12.3 1.0 N A:PRO153 4.4 14.8 1.0 C A:PRO151 4.5 13.8 1.0 C4 A:FY81292 4.5 29.8 0.6 N A:GLY154 4.5 14.5 1.0 N A:GLU221 4.5 25.4 1.0 CA A:THR155 4.6 12.4 1.0 CD A:PRO222 4.6 26.0 1.0 C A:PRO153 4.7 15.3 1.0 CA A:GLU221 4.7 26.0 1.0 C A:THR155 4.8 12.2 1.0 CG2 A:THR155 4.9 10.9 1.0 CB A:PRO151 4.9 14.3 1.0 N A:CYS220 4.9 14.7 1.0 CD A:PRO151 4.9 14.3 1.0 N A:PRO152 5.0 13.3 1.0

Chlorine binding site 3 out of 4 in the Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1290 b:19.2 occ:1.00 CL B:FY81290 0.0 19.2 1.0 C7 B:FY81290 1.7 18.6 1.0 C8 B:FY81290 2.7 18.4 1.0 C3 B:FY81290 2.7 16.6 1.0 CL B:FY81291 3.3 26.5 0.6 C B:GLU221 3.5 24.6 1.0 O B:GLU221 3.6 22.2 1.0 N B:PRO222 3.6 27.2 1.0 CD B:PRO151 3.8 14.4 1.0 CG B:PRO151 3.8 12.7 1.0 CA B:PRO222 3.8 26.0 1.0 C7 B:FY81291 3.9 22.9 0.6 CB B:CYS220 4.0 24.3 1.0 C6 B:FY81290 4.0 17.8 1.0 C2 B:FY81290 4.0 16.1 1.0 C8 B:FY81291 4.1 21.1 0.6 N B:GLU221 4.2 25.5 1.0 CD B:PRO222 4.2 27.9 1.0 CA B:GLU221 4.2 32.2 1.0 CG2 B:THR150 4.3 16.2 1.0 CG B:PRO222 4.4 28.8 1.0 C B:CYS220 4.4 29.6 1.0 C4 B:FY81290 4.5 14.7 1.0 CB B:PRO222 4.6 27.6 1.0 O B:HOH2182 4.7 26.2 1.0 O B:PRO151 4.8 16.4 1.0 N B:PRO151 4.8 15.6 1.0 CA B:CYS220 4.8 21.2 1.0 O B:CYS220 4.8 30.7 1.0 C3 B:FY81291 5.0 22.2 0.6

Chlorine binding site 4 out of 4 in the Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the P53 Cancer Mutant Y220C with Bound Small Molecule PHIKAN883 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1291 b:26.5 occ:0.55 CL B:FY81291 0.0 26.5 0.6 C7 B:FY81291 1.7 22.9 0.6 C3 B:FY81291 2.7 22.2 0.6 C8 B:FY81291 2.7 21.1 0.6 O B:PRO152 3.2 14.8 1.0 CL B:FY81290 3.3 19.2 1.0 O B:CYS220 3.3 30.7 1.0 CB B:CYS220 3.7 24.3 1.0 O B:HOH2083 3.7 21.6 1.0 C B:CYS220 3.8 29.6 1.0 O B:PRO151 3.9 16.4 1.0 CB B:THR155 3.9 12.7 1.0 C B:PRO152 4.0 17.5 1.0 C2 B:FY81291 4.0 27.0 0.6 C6 B:FY81291 4.0 24.2 0.6 CA B:PRO153 4.2 15.8 1.0 OG1 B:THR155 4.3 11.9 1.0 CG B:PRO151 4.3 12.7 1.0 N B:THR155 4.3 11.4 1.0 CA B:CYS220 4.3 21.2 1.0 N B:PRO153 4.3 16.8 1.0 O B:THR155 4.4 11.3 1.0 N B:GLU221 4.4 25.5 1.0 C4 B:FY81291 4.5 27.7 0.6 C B:PRO151 4.5 14.5 1.0 N B:GLY154 4.5 13.1 1.0 CA B:GLU221 4.6 32.2 1.0 CA B:THR155 4.6 12.5 1.0 C B:PRO153 4.8 15.3 1.0 CD B:PRO222 4.8 27.9 1.0 C B:THR155 4.9 11.8 1.0 C B:GLU221 4.9 24.6 1.0 CG2 B:THR155 4.9 11.3 1.0 N B:CYS220 4.9 16.2 1.0 C7 B:FY81290 5.0 18.6 1.0 CB B:PRO151 5.0 15.7 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