Fluorine in PDB 3zme: Structure of the P53 Core Domain Mutant Y220C Bound to the Small Molecule PHIKAN7242

The structure of Structure of the P53 Core Domain Mutant Y220C Bound to the Small Molecule PHIKAN7242, PDB code: 3zme 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)	24.97 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.138, 71.023, 105.324, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 17.5

The structure of Structure of the P53 Core Domain Mutant Y220C Bound to the Small Molecule PHIKAN7242 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Structure of the P53 Core Domain Mutant Y220C Bound to the Small Molecule PHIKAN7242 (pdb code 3zme). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the P53 Core Domain Mutant Y220C Bound to the Small Molecule PHIKAN7242, PDB code: 3zme:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of the P53 Core Domain Mutant Y220C Bound to the Small Molecule PHIKAN7242


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the P53 Core Domain Mutant Y220C Bound to the Small Molecule PHIKAN7242 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1291 b:29.6 occ:1.00 F A:QC51291 0.0 29.6 1.0 C12 A:QC51291 1.3 27.7 1.0 C13 A:QC51291 2.4 26.9 1.0 C17 A:QC51291 2.4 26.7 1.0 CA A:PRO153 3.5 14.4 1.0 O A:HOH2103 3.6 23.2 1.0 O A:CYS220 3.6 25.4 1.0 C16 A:QC51291 3.6 24.9 1.0 C14 A:QC51291 3.6 25.2 1.0 O A:HOH2095 3.7 30.4 1.0 O A:PRO152 3.8 13.1 1.0 N A:PRO153 4.0 14.2 1.0 C15 A:QC51291 4.1 24.3 1.0 C A:PRO152 4.2 13.2 1.0 N A:GLY154 4.3 13.3 1.0 CB A:PRO153 4.3 15.4 1.0 C A:PRO153 4.4 13.7 1.0 O A:PRO151 4.4 14.4 1.0 C A:CYS220 4.6 24.2 1.0 CG A:PRO153 4.7 16.2 1.0 CB A:CYS220 4.8 22.4 1.0 CD A:PRO153 4.9 15.1 1.0

Fluorine binding site 2 out of 2 in the Structure of the P53 Core Domain Mutant Y220C Bound to the Small Molecule PHIKAN7242


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the P53 Core Domain Mutant Y220C Bound to the Small Molecule PHIKAN7242 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1292 b:23.2 occ:1.00 F B:QC51292 0.0 23.2 1.0 C12 B:QC51292 1.3 20.9 1.0 C13 B:QC51292 2.4 21.0 1.0 C17 B:QC51292 2.4 19.3 1.0 CA B:PRO153 3.4 15.4 1.0 O B:HOH2099 3.5 38.2 1.0 O B:CYS220 3.5 17.6 1.0 O B:HOH2089 3.5 39.5 1.0 O B:HOH2207 3.5 40.0 1.0 O B:HOH2100 3.6 17.0 1.0 C14 B:QC51292 3.6 20.2 1.0 C16 B:QC51292 3.6 18.0 1.0 O B:HOH2092 3.7 25.5 1.0 O B:PRO152 3.9 14.3 1.0 N B:PRO153 3.9 14.5 1.0 C15 B:QC51292 4.1 18.1 1.0 C B:PRO152 4.2 13.8 1.0 CB B:PRO153 4.2 16.7 1.0 N B:GLY154 4.3 13.0 1.0 C B:CYS220 4.4 16.1 1.0 C B:PRO153 4.4 13.8 1.0 O B:PRO151 4.5 15.3 1.0 CG B:PRO153 4.6 17.6 1.0 CB B:CYS220 4.8 16.6 1.0 CD B:PRO153 4.8 16.3 1.0

X.Liu, R.Wilcken, A.C.Joerger, I.S.Chuckowree, J.Amin, J.Spencer, A.R.Fersht. Small Molecule Induced Reactivation of Mutant P53 in Cancer Cells. Nucleic Acids Res. V. 41 6034 2013.
ISSN: ESSN 1362-4962
PubMed: 23630318
DOI: 10.1093/NAR/GKT305