Zinc in PDB 5aoj: Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid

The structure of Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid, PDB code: 5aoj was solved by A.C.Joerger, M.G.Baud, M.R.Bauer, A.R.Fersht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.47 / 1.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.216, 71.108, 105.353, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 17.8

The structure of Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid also contains other interesting chemical elements:

Iodine

(I)

4 atoms

The binding sites of Zinc atom in the Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid (pdb code 5aoj). 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 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid, PDB code: 5aoj:
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 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid


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 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1300 b:15.3 occ:1.00 ND1 A:HIS179 2.0 15.6 1.0 SG A:CYS176 2.3 14.1 1.0 SG A:CYS242 2.3 16.5 1.0 SG A:CYS238 2.3 19.6 1.0 CE1 A:HIS179 2.9 16.4 1.0 CG A:HIS179 3.0 14.6 1.0 CB A:CYS242 3.1 17.2 1.0 CB A:CYS176 3.4 13.9 1.0 CB A:HIS179 3.4 12.8 1.0 CB A:CYS238 3.4 16.6 1.0 CA A:CYS238 3.9 14.0 1.0 N A:CYS176 4.0 13.6 1.0 O A:HOH2190 4.1 33.7 1.0 NE2 A:HIS179 4.1 16.6 1.0 CD2 A:HIS179 4.1 16.7 1.0 CA A:CYS176 4.3 13.5 1.0 N A:HIS179 4.3 14.4 1.0 N A:TYR239 4.4 13.9 1.0 CA A:HIS179 4.5 13.3 1.0 CA A:CYS242 4.5 15.7 1.0 C A:CYS238 4.7 13.7 1.0 O A:HOH2119 4.7 19.4 1.0 O A:MET237 4.7 13.3 1.0 C A:CYS176 5.0 14.5 1.0

Zinc binding site 2 out of 2 in the Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid


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 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1300 b:15.4 occ:1.00 ND1 B:HIS179 2.0 16.2 1.0 SG B:CYS242 2.3 15.8 1.0 SG B:CYS176 2.3 15.0 1.0 SG B:CYS238 2.3 15.5 1.0 CE1 B:HIS179 3.0 17.3 1.0 CG B:HIS179 3.0 16.0 1.0 CB B:CYS242 3.1 16.8 1.0 CB B:CYS176 3.3 14.3 1.0 CB B:CYS238 3.3 14.2 1.0 CB B:HIS179 3.4 13.9 1.0 CA B:CYS238 3.9 12.7 1.0 N B:CYS176 4.0 13.6 1.0 NE2 B:HIS179 4.1 17.7 1.0 CD2 B:HIS179 4.2 17.8 1.0 CA B:CYS176 4.3 14.4 1.0 N B:HIS179 4.4 16.0 1.0 N B:TYR239 4.5 14.6 1.0 CA B:HIS179 4.5 15.0 1.0 CA B:CYS242 4.5 15.4 1.0 O B:MET237 4.6 14.0 1.0 O B:HOH2111 4.6 16.9 1.0 C B:CYS238 4.7 14.1 1.0 N B:CYS238 5.0 12.6 1.0 C B:CYS176 5.0 16.5 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