Zinc in PDB 5a7b: Structure of the P53 Cancer Y220C Bound to the Stabilizing Small Molecule PHIKAN5211

The structure of Structure of the P53 Cancer Y220C Bound to the Stabilizing Small Molecule PHIKAN5211, PDB code: 5a7b 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)	24.96 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.120, 71.111, 105.114, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 19.2

The binding sites of Zinc atom in the Structure of the P53 Cancer Y220C Bound to the Stabilizing Small Molecule PHIKAN5211 (pdb code 5a7b). 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 Y220C Bound to the Stabilizing Small Molecule PHIKAN5211, PDB code: 5a7b:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Structure of the P53 Cancer Y220C Bound to the Stabilizing Small Molecule PHIKAN5211


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 Y220C Bound to the Stabilizing Small Molecule PHIKAN5211 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn500 b:12.5 occ:1.00 ND1 A:HIS179 2.0 12.6 1.0 SG A:CYS242 2.3 13.3 1.0 SG A:CYS176 2.3 11.6 1.0 SG A:CYS238 2.3 14.1 1.0 CE1 A:HIS179 3.0 13.0 1.0 CG A:HIS179 3.1 10.2 1.0 CB A:CYS242 3.1 15.3 1.0 CB A:CYS238 3.4 11.7 1.0 CB A:CYS176 3.4 11.3 1.0 CB A:HIS179 3.4 10.9 1.0 CA A:CYS238 3.8 10.4 1.0 O A:HOH2192 3.9 29.5 1.0 N A:CYS176 4.0 10.5 1.0 NE2 A:HIS179 4.1 13.6 1.0 CD2 A:HIS179 4.2 13.3 1.0 N A:HIS179 4.3 11.9 1.0 CA A:CYS176 4.3 10.9 1.0 N A:TYR239 4.4 12.1 1.0 CA A:HIS179 4.5 11.6 1.0 CA A:CYS242 4.5 13.5 1.0 O A:HOH2185 4.6 16.1 1.0 C A:CYS238 4.7 11.7 1.0 O A:MET237 4.7 10.6 1.0 C A:CYS176 5.0 12.3 1.0

Zinc binding site 2 out of 2 in the Structure of the P53 Cancer Y220C Bound to the Stabilizing Small Molecule PHIKAN5211


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 Y220C Bound to the Stabilizing Small Molecule PHIKAN5211 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn500 b:12.3 occ:1.00 ND1 B:HIS179 2.0 13.7 1.0 SG B:CYS238 2.3 12.1 1.0 SG B:CYS176 2.3 12.0 1.0 SG B:CYS242 2.3 12.8 1.0 CE1 B:HIS179 3.0 14.2 1.0 CG B:HIS179 3.0 11.4 1.0 CB B:CYS242 3.1 12.9 1.0 CB B:CYS238 3.3 9.8 1.0 CB B:CYS176 3.4 12.9 1.0 CB B:HIS179 3.4 10.7 1.0 CA B:CYS238 3.8 9.5 1.0 O B:HOH2179 3.9 30.7 1.0 N B:CYS176 4.0 10.1 1.0 NE2 B:HIS179 4.1 15.8 1.0 CD2 B:HIS179 4.2 15.1 1.0 CA B:CYS176 4.3 11.9 1.0 N B:HIS179 4.3 12.7 1.0 CA B:CYS242 4.5 12.4 1.0 CA B:HIS179 4.5 14.1 1.0 N B:TYR239 4.5 11.5 1.0 O B:MET237 4.6 11.6 1.0 O B:HOH2170 4.6 14.1 1.0 C B:CYS238 4.7 11.6 1.0 N B:CYS238 5.0 9.1 1.0 C B:CYS176 5.0 13.5 1.0

R.Wilcken, M.O.Zimmermann, M.R.Bauer, T.J.Rutherford, A.R.Fersht, A.C.Joerger, F.M.Boeckler. Experimental and Theoretical Evaluation of the Ethynyl Moiety As A Halogen Bioisostere. Acs Chem.Biol. V. 10 2725 2015.
ISSN: ISSN 1554-8929
PubMed: 26378745
DOI: 10.1021/ACSCHEMBIO.5B00515