Fluorine 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:

Bromine	(Br)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F1293 b:16.9 occ:0.60 F1 A:UFV1293 0.0 16.9 0.6 C7 A:UFV1293 1.3 15.0 0.6 F2 A:UFV1293 2.2 15.6 0.6 F3 A:UFV1293 2.2 14.6 0.6 C3 A:UFV1293 2.3 14.0 0.6 SG A:CYS220 2.4 20.8 0.4 C4 A:UFV1293 2.9 15.3 0.6 CG1 A:VAL147 3.3 13.1 1.0 C2 A:UFV1293 3.4 14.1 0.6 CG A:PRO151 3.7 16.3 1.0 CD A:PRO151 3.9 15.4 1.0 CG2 A:VAL147 3.9 12.2 1.0 CD1 A:LEU257 4.0 10.4 1.0 CB A:CYS220 4.2 19.9 0.4 C5 A:UFV1293 4.2 15.9 0.6 CB A:VAL147 4.2 12.4 1.0 SG A:CYS220 4.3 14.0 0.6 O A:HOH2291 4.5 23.0 1.0 C1 A:UFV1293 4.5 14.6 0.6 O A:HOH2097 4.7 19.9 1.0 CD2 A:LEU257 4.7 11.0 1.0 CD1 A:PHE109 4.8 9.8 1.0 C6 A:UFV1293 4.9 15.4 0.6 O A:HOH2244 4.9 26.1 1.0 O A:GLU221 5.0 24.1 0.4

Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F 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 A:F1293 b:15.6 occ:0.60 F2 A:UFV1293 0.0 15.6 0.6 C7 A:UFV1293 1.3 15.0 0.6 F3 A:UFV1293 2.1 14.6 0.6 F1 A:UFV1293 2.2 16.9 0.6 C3 A:UFV1293 2.3 14.0 0.6 C2 A:UFV1293 2.6 14.1 0.6 SG A:CYS220 3.1 20.8 0.4 CE1 A:PHE109 3.5 10.8 1.0 CB A:LEU145 3.6 11.8 1.0 C4 A:UFV1293 3.6 15.3 0.6 CD1 A:LEU257 3.6 10.4 1.0 CG2 A:VAL157 3.7 11.8 1.0 CD1 A:LEU145 3.8 16.5 1.0 CD1 A:PHE109 3.8 9.8 1.0 C1 A:UFV1293 4.0 14.6 0.6 CG A:LEU145 4.2 13.3 1.0 CG1 A:VAL147 4.3 13.1 1.0 CB A:CYS220 4.4 19.9 0.4 SG A:CYS220 4.5 14.0 0.6 CZ A:PHE109 4.7 10.5 1.0 CA A:LEU145 4.7 10.3 1.0 C5 A:UFV1293 4.7 15.9 0.6 CD2 A:LEU145 4.8 13.1 1.0 CG2 A:THR230 4.8 16.3 0.3 C A:LEU145 4.8 10.6 1.0 CG A:LEU257 4.9 9.5 1.0 C6 A:UFV1293 4.9 15.4 0.6

Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F1293 b:14.6 occ:0.60 F3 A:UFV1293 0.0 14.6 0.6 C7 A:UFV1293 1.3 15.0 0.6 F2 A:UFV1293 2.1 15.6 0.6 F1 A:UFV1293 2.2 16.9 0.6 C3 A:UFV1293 2.3 14.0 0.6 C4 A:UFV1293 3.0 15.3 0.6 O A:HOH2097 3.1 19.9 1.0 C2 A:UFV1293 3.4 14.1 0.6 CB A:LEU145 3.4 11.8 1.0 O A:LEU145 3.4 12.5 1.0 CG1 A:VAL147 3.5 13.1 1.0 C A:LEU145 3.6 10.6 1.0 CG2 A:VAL147 3.9 12.2 1.0 SG A:CYS220 4.0 20.8 0.4 N A:TRP146 4.0 9.7 1.0 CA A:LEU145 4.1 10.3 1.0 C A:TRP146 4.1 11.0 1.0 CG2 A:THR230 4.1 16.3 0.3 N A:VAL147 4.2 11.8 1.0 CB A:VAL147 4.2 12.4 1.0 C5 A:UFV1293 4.3 15.9 0.6 O A:TRP146 4.3 11.3 1.0 CA A:TRP146 4.4 9.9 1.0 CD1 A:PHE109 4.6 9.8 1.0 C1 A:UFV1293 4.6 14.6 0.6 CE1 A:PHE109 4.6 10.8 1.0 CG A:LEU145 4.7 13.3 1.0 CD1 A:LEU145 4.7 16.5 1.0 CA A:VAL147 4.8 11.1 1.0 O A:GLU221 4.9 24.1 0.4 C6 A:UFV1293 4.9 15.4 0.6

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