Fluorine in PDB 5g4m: Crystal Structure of the P53 Cancer Mutant Y220C in Complex with A Monofluorinated Derivative of the Small Molecule Stabilizer PHIKAN083

The structure of Crystal Structure of the P53 Cancer Mutant Y220C in Complex with A Monofluorinated Derivative of the Small Molecule Stabilizer PHIKAN083, PDB code: 5g4m was solved by A.C.Joerger, M.Bauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.57 / 1.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.030, 71.144, 105.144, 90.00, 90.00, 90.00
R / Rfree (%)	14.6 / 17

The structure of Crystal Structure of the P53 Cancer Mutant Y220C in Complex with A Monofluorinated Derivative of the Small Molecule Stabilizer PHIKAN083 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the P53 Cancer Mutant Y220C in Complex with A Monofluorinated Derivative of the Small Molecule Stabilizer PHIKAN083 (pdb code 5g4m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the P53 Cancer Mutant Y220C in Complex with A Monofluorinated Derivative of the Small Molecule Stabilizer PHIKAN083, PDB code: 5g4m:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the P53 Cancer Mutant Y220C in Complex with A Monofluorinated Derivative of the Small Molecule Stabilizer PHIKAN083


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the P53 Cancer Mutant Y220C in Complex with A Monofluorinated Derivative of the Small Molecule Stabilizer PHIKAN083 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1292 b:23.3 occ:0.47 F1 A:O821292 0.0 23.3 0.5 C14 A:O821292 1.4 22.4 0.5 C13 A:O821292 2.4 22.4 0.5 O A:HOH2078 2.8 21.3 0.5 O A:HOH2192 3.0 24.0 0.5 N1 A:O821292 3.0 22.8 0.5 CG1 A:VAL147 3.2 17.0 1.0 C A:LEU145 3.3 13.2 1.0 C9 A:O821292 3.3 23.5 0.5 O A:LEU145 3.3 15.0 1.0 C4 A:O821292 3.3 22.9 0.5 C A:TRP146 3.3 15.0 1.0 N A:TRP146 3.4 13.1 1.0 N A:VAL147 3.5 15.0 1.0 CB A:LEU145 3.5 15.4 1.0 CG2 A:VAL147 3.6 17.1 1.0 CA A:TRP146 3.6 14.2 1.0 O A:TRP146 3.7 15.3 1.0 CB A:VAL147 3.8 15.5 1.0 CA A:LEU145 4.0 13.4 1.0 C1 A:O821292 4.1 23.0 0.5 CA A:VAL147 4.2 14.8 1.0 O A:HOH2079 4.3 20.2 0.5 C10 A:O821292 4.4 24.3 0.5 CG2 A:THR230 4.5 16.5 0.3 C3 A:O821292 4.5 23.7 0.5 CD1 A:PHE109 4.5 14.7 1.0 SG A:CYS220 4.6 26.1 0.3 CE1 A:PHE109 4.7 15.8 1.0 CG A:LEU145 4.8 16.6 1.0 O A:HOH2235 4.8 22.0 0.5 C5 A:O821292 4.8 22.9 0.5 C2 A:O821292 4.9 23.2 0.5 CD1 A:LEU145 4.9 19.5 1.0 SG A:CYS220 4.9 20.8 0.7

Fluorine binding site 2 out of 2 in the Crystal Structure of the P53 Cancer Mutant Y220C in Complex with A Monofluorinated Derivative of the Small Molecule Stabilizer PHIKAN083


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the P53 Cancer Mutant Y220C in Complex with A Monofluorinated Derivative of the Small Molecule Stabilizer PHIKAN083 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1294 b:34.4 occ:1.00 F1 B:O821294 0.0 34.4 1.0 C14 B:O821294 1.4 32.9 1.0 C13 B:O821294 2.4 32.6 1.0 N1 B:O821294 2.9 33.6 1.0 C9 B:O821294 3.1 34.4 1.0 CG1 B:VAL147 3.2 18.6 1.0 C4 B:O821294 3.2 34.0 1.0 C B:LEU145 3.4 14.9 1.0 O B:LEU145 3.4 16.8 1.0 C B:TRP146 3.4 15.1 1.0 CG2 B:VAL147 3.5 19.6 1.0 CB B:LEU145 3.5 16.0 1.0 N B:TRP146 3.5 13.8 1.0 N B:VAL147 3.5 15.4 1.0 CA B:TRP146 3.7 14.6 1.0 CB B:VAL147 3.8 17.9 1.0 O B:TRP146 3.8 16.2 1.0 CA B:LEU145 4.0 13.7 1.0 C1 B:O821294 4.0 34.2 1.0 CA B:VAL147 4.2 16.5 1.0 C10 B:O821294 4.3 34.1 1.0 C3 B:O821294 4.4 34.8 1.0 CD1 B:PHE109 4.5 15.3 1.0 SG B:CYS220 4.6 25.8 0.6 CE1 B:PHE109 4.7 16.9 1.0 C2 B:O821294 4.8 34.1 1.0 C5 B:O821294 4.8 35.1 1.0 CG B:LEU145 4.8 16.4 1.0 SG B:CYS220 4.9 21.6 0.4 CD1 B:LEU145 5.0 19.1 1.0

M.R.Bauer, R.N.Jones, M.G.J.Baud, R.Wilcken, F.M.Boeckler, A.R.Fersht, A.C.Joerger, J.Spencer. Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions For the Design of P53 Mutant Y220C Rescue Drugs. Acs Chem.Biol. V. 11 2265 2016.
ISSN: ISSN 1554-8929
PubMed: 27267810
DOI: 10.1021/ACSCHEMBIO.6B00315