Zinc in PDB 5aol: Structure of the P53 Cancer Mutant Y220C with Bound 3-Bromo-5- (Trifluoromethyl)Benzene-1,2-Diamine

The structure of Structure of the P53 Cancer Mutant Y220C with Bound 3-Bromo-5- (Trifluoromethyl)Benzene-1,2-Diamine, PDB code: 5aol was solved by A.C.Joerger, H.Harbrecht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.42 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.910, 71.240, 105.020, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 16.9

The structure of Structure of the P53 Cancer Mutant Y220C with Bound 3-Bromo-5- (Trifluoromethyl)Benzene-1,2-Diamine also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Bromine	(Br)	1 atom

The binding sites of Zinc atom in the Structure of the P53 Cancer Mutant Y220C with Bound 3-Bromo-5- (Trifluoromethyl)Benzene-1,2-Diamine (pdb code 5aol). 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 with Bound 3-Bromo-5- (Trifluoromethyl)Benzene-1,2-Diamine, PDB code: 5aol:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of the P53 Cancer Mutant Y220C with Bound 3-Bromo-5- (Trifluoromethyl)Benzene-1,2-Diamine


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 with Bound 3-Bromo-5- (Trifluoromethyl)Benzene-1,2-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1300 b:10.9 occ:1.00 ND1 A:HIS179 2.0 9.7 1.0 SG A:CYS242 2.3 11.8 1.0 SG A:CYS238 2.3 12.6 1.0 SG A:CYS176 2.3 9.8 1.0 CE1 A:HIS179 3.0 10.7 1.0 CG A:HIS179 3.0 9.7 1.0 CB A:CYS242 3.1 11.4 1.0 CB A:CYS176 3.4 10.2 1.0 CB A:CYS238 3.4 11.1 1.0 CB A:HIS179 3.4 8.7 1.0 CA A:CYS238 3.8 9.1 1.0 N A:CYS176 4.0 8.7 1.0 O A:HOH2183 4.0 30.3 1.0 NE2 A:HIS179 4.1 11.9 1.0 CD2 A:HIS179 4.1 11.1 1.0 CA A:CYS176 4.3 9.4 1.0 N A:HIS179 4.3 10.8 1.0 N A:TYR239 4.4 9.7 1.0 CA A:HIS179 4.5 9.2 1.0 CA A:CYS242 4.5 10.5 1.0 O A:HOH2174 4.6 12.7 1.0 C A:CYS238 4.7 9.8 1.0 O A:MET237 4.7 8.7 1.0 C A:CYS176 5.0 10.2 1.0

Zinc binding site 2 out of 2 in the Structure of the P53 Cancer Mutant Y220C with Bound 3-Bromo-5- (Trifluoromethyl)Benzene-1,2-Diamine


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 with Bound 3-Bromo-5- (Trifluoromethyl)Benzene-1,2-Diamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1300 b:10.7 occ:1.00 ND1 B:HIS179 2.0 10.2 1.0 SG B:CYS242 2.3 10.8 1.0 SG B:CYS238 2.3 9.3 1.0 SG B:CYS176 2.3 10.1 1.0 CE1 B:HIS179 3.0 11.4 1.0 CG B:HIS179 3.1 9.3 1.0 CB B:CYS242 3.1 10.2 1.0 CB B:CYS238 3.3 9.0 1.0 CB B:CYS176 3.4 10.8 1.0 CB B:HIS179 3.4 8.6 1.0 CA B:CYS238 3.8 7.8 1.0 O B:HOH2160 3.9 28.7 1.0 N B:CYS176 4.0 9.2 1.0 NE2 B:HIS179 4.1 11.8 1.0 CD2 B:HIS179 4.2 11.2 1.0 CA B:CYS176 4.3 10.2 1.0 N B:HIS179 4.4 10.9 1.0 CA B:CYS242 4.5 9.7 1.0 N B:TYR239 4.5 9.9 1.0 CA B:HIS179 4.5 8.9 1.0 O B:MET237 4.6 8.2 1.0 O B:HOH2152 4.6 12.2 1.0 C B:CYS238 4.7 8.5 1.0 N B:CYS238 5.0 8.7 1.0 C B:CYS176 5.0 11.4 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