Zinc in PDB 5aoi: Structure of the P53 Cancer Mutant Y220C in Complex with An Indole- Based Small Molecule

The structure of Structure of the P53 Cancer Mutant Y220C in Complex with An Indole- Based Small Molecule, PDB code: 5aoi was solved by A.C.Joerger, R.Wilcken, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.44 / 1.78
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.821, 71.178, 104.808, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 20.6

The structure of Structure of the P53 Cancer Mutant Y220C in Complex with An Indole- Based Small Molecule also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Zinc atom in the Structure of the P53 Cancer Mutant Y220C in Complex with An Indole- Based Small Molecule (pdb code 5aoi). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of the P53 Cancer Mutant Y220C in Complex with An Indole- Based Small Molecule, PDB code: 5aoi:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of the P53 Cancer Mutant Y220C in Complex with An Indole- Based Small Molecule


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of the P53 Cancer Mutant Y220C in Complex with An Indole- Based Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn313 b:27.2 occ:1.00 ND1 A:HIS179 2.0 22.8 1.0 SG A:CYS238 2.3 31.3 1.0 SG A:CYS242 2.3 30.4 1.0 SG A:CYS176 2.3 27.6 1.0 CE1 A:HIS179 2.9 26.7 1.0 CG A:HIS179 3.0 24.4 1.0 CB A:CYS242 3.1 30.7 1.0 CB A:CYS176 3.4 24.6 1.0 CB A:HIS179 3.4 22.4 1.0 CB A:CYS238 3.5 33.1 1.0 CA A:CYS238 3.9 27.8 1.0 N A:CYS176 4.0 24.9 1.0 NE2 A:HIS179 4.0 24.6 1.0 CD2 A:HIS179 4.1 29.3 1.0 N A:TYR239 4.3 23.6 1.0 CA A:CYS176 4.3 26.2 1.0 N A:HIS179 4.3 29.7 1.0 CA A:HIS179 4.5 28.6 1.0 CA A:CYS242 4.5 31.3 1.0 O A:HOH2099 4.6 31.0 1.0 C A:CYS238 4.6 25.8 1.0 O A:MET237 4.7 24.0 1.0 C A:CYS176 5.0 28.3 1.0

Zinc binding site 2 out of 2 in the Structure of the P53 Cancer Mutant Y220C in Complex with An Indole- Based Small Molecule


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of the P53 Cancer Mutant Y220C in Complex with An Indole- Based Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn313 b:26.1 occ:1.00 ND1 B:HIS179 2.0 25.8 1.0 SG B:CYS176 2.3 23.9 1.0 SG B:CYS242 2.3 27.5 1.0 SG B:CYS238 2.4 25.1 1.0 CE1 B:HIS179 2.9 26.7 1.0 CB B:CYS242 3.1 28.1 1.0 CG B:HIS179 3.1 24.2 1.0 CB B:CYS238 3.4 27.6 1.0 CB B:CYS176 3.4 24.7 1.0 CB B:HIS179 3.5 22.4 1.0 CA B:CYS238 3.8 24.0 1.0 O B:HOH2146 4.0 43.8 1.0 N B:CYS176 4.0 23.2 1.0 NE2 B:HIS179 4.1 26.3 1.0 CD2 B:HIS179 4.2 26.2 1.0 CA B:CYS176 4.3 22.3 1.0 N B:HIS179 4.4 26.1 1.0 N B:TYR239 4.4 21.9 1.0 CA B:CYS242 4.5 27.8 1.0 CA B:HIS179 4.6 24.6 1.0 O B:MET237 4.6 22.9 1.0 C B:CYS238 4.6 27.3 1.0 O B:HOH2092 4.7 28.0 1.0 C B:CYS176 5.0 27.0 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