Iodine in PDB 5aoj: Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid

The structure of Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid, PDB code: 5aoj was solved by A.C.Joerger, M.G.Baud, M.R.Bauer, A.R.Fersht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.47 / 1.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.216, 71.108, 105.353, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 17.8

The structure of Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Iodine atom in the Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid (pdb code 5aoj). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid, PDB code: 5aoj:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I1291 b:18.1 occ:1.00 I1 A:Y0V1291 0.0 18.1 1.0 C5 A:Y0V1291 2.1 25.2 1.0 O A:LEU145 2.9 13.3 1.0 C6 A:Y0V1291 3.0 28.1 1.0 C4 A:Y0V1291 3.1 31.5 1.0 O2 A:Y0V1291 3.2 26.4 1.0 N1 A:Y0V1291 3.2 26.8 1.0 C7 A:Y0V1291 3.5 25.1 1.0 C A:LEU145 3.6 12.3 1.0 O A:HOH2072 3.6 18.1 1.0 N A:THR230 3.8 14.4 1.0 C10 A:Y0V1291 3.8 24.3 1.0 CG2 A:VAL147 4.0 14.3 1.0 OG1 A:THR230 4.1 19.2 1.0 CA A:TRP146 4.1 12.1 1.0 N A:TRP146 4.1 11.8 1.0 CB A:THR230 4.1 17.5 1.0 N A:VAL147 4.2 14.6 1.0 C8 A:Y0V1291 4.2 25.1 1.0 CB A:LEU145 4.3 13.9 1.0 CA A:CYS229 4.3 15.4 1.0 C A:TRP146 4.3 14.1 1.0 C1 A:Y0V1291 4.4 33.3 1.0 C9 A:Y0V1291 4.4 24.8 1.0 C A:CYS229 4.4 15.3 1.0 C3 A:Y0V1291 4.5 41.2 1.0 CG A:PRO223 4.6 24.1 1.0 CA A:LEU145 4.6 12.5 1.0 CA A:THR230 4.6 15.3 1.0 CG1 A:VAL147 4.6 13.6 1.0 CD A:PRO223 4.8 23.3 1.0 CB A:VAL147 4.8 13.4 1.0 CB A:CYS229 4.8 16.2 1.0 C2 A:Y0V1291 4.9 37.8 1.0 O A:ASP228 5.0 20.8 1.0

Iodine binding site 2 out of 4 in the Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I1291 b:58.9 occ:1.00 I2 A:Y0V1291 0.0 58.9 1.0 C3 A:Y0V1291 2.1 41.2 1.0 C2 A:Y0V1291 3.0 37.8 1.0 C4 A:Y0V1291 3.2 31.5 1.0 N1 A:Y0V1291 3.6 26.8 1.0 CB A:CYS220 3.8 19.0 1.0 CG A:PRO151 4.0 20.4 1.0 C10 A:Y0V1291 4.0 24.3 1.0 CD A:PRO151 4.1 18.5 1.0 N A:PRO222 4.1 24.0 1.0 C A:GLU221 4.1 22.8 1.0 C A:CYS220 4.2 20.7 1.0 CG2 A:THR150 4.3 23.8 1.0 C7 A:Y0V1291 4.3 25.1 1.0 N A:GLU221 4.3 21.3 1.0 O A:GLU221 4.3 21.6 1.0 C1 A:Y0V1291 4.4 33.3 1.0 CD A:PRO222 4.4 26.0 1.0 O A:CYS220 4.4 22.6 1.0 CA A:PRO222 4.5 24.6 1.0 CG A:PRO222 4.5 27.4 1.0 C5 A:Y0V1291 4.5 25.2 1.0 CA A:GLU221 4.5 24.2 1.0 O A:PRO151 4.5 18.9 1.0 CA A:CYS220 4.6 17.9 1.0 C9 A:Y0V1291 4.9 24.8 1.0 N A:PRO151 4.9 17.6 1.0 CB A:PRO222 4.9 26.7 1.0 C6 A:Y0V1291 5.0 28.1 1.0 SG A:CYS220 5.0 22.0 1.0

Iodine binding site 3 out of 4 in the Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:I1292 b:21.3 occ:1.00 I1 B:Y0V1292 0.0 21.3 1.0 C5 B:Y0V1292 2.1 29.9 1.0 O B:LEU145 2.9 16.8 1.0 C6 B:Y0V1292 3.1 33.9 1.0 C4 B:Y0V1292 3.1 35.4 1.0 N1 B:Y0V1292 3.2 30.5 1.0 O2 B:Y0V1292 3.2 33.3 1.0 C7 B:Y0V1292 3.4 29.3 1.0 O B:HOH2060 3.5 20.5 1.0 C B:LEU145 3.6 14.9 1.0 N B:THR230 3.8 16.6 1.0 C10 B:Y0V1292 3.9 27.4 1.0 OG1 B:THR230 4.0 19.9 1.0 CG2 B:VAL147 4.1 18.9 1.0 CA B:TRP146 4.1 13.6 1.0 CB B:THR230 4.1 17.8 1.0 N B:TRP146 4.1 13.4 1.0 N B:VAL147 4.1 15.2 1.0 C8 B:Y0V1292 4.2 28.4 1.0 CB B:LEU145 4.2 16.3 1.0 CA B:CYS229 4.3 18.1 1.0 C B:TRP146 4.3 15.1 1.0 C1 B:Y0V1292 4.4 38.6 1.0 C9 B:Y0V1292 4.4 28.8 1.0 C3 B:Y0V1292 4.4 45.0 1.0 C B:CYS229 4.5 18.8 1.0 CA B:LEU145 4.5 14.1 1.0 CA B:THR230 4.6 16.3 1.0 CG1 B:VAL147 4.7 17.4 1.0 CG B:PRO223 4.7 27.5 1.0 CB B:CYS229 4.8 19.7 1.0 CB B:VAL147 4.8 17.1 1.0 C2 B:Y0V1292 4.9 42.6 1.0 CD B:PRO223 4.9 27.0 1.0

Iodine binding site 4 out of 4 in the Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structure of the P53 Cancer Mutant Y220C in Complex with 2-Hydroxy-3, 5-Diiodo-4-(1H-Pyrrol-1-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:I1292 b:60.2 occ:1.00 I2 B:Y0V1292 0.0 60.2 1.0 C3 B:Y0V1292 2.1 45.0 1.0 C2 B:Y0V1292 3.0 42.6 1.0 C4 B:Y0V1292 3.2 35.4 1.0 N1 B:Y0V1292 3.5 30.5 1.0 C10 B:Y0V1292 3.9 27.4 1.0 CB B:CYS220 3.9 18.9 1.0 C B:GLU221 4.0 22.7 1.0 CD B:PRO151 4.0 18.8 1.0 N B:PRO222 4.1 24.9 1.0 CG B:PRO151 4.1 20.6 1.0 CG2 B:THR150 4.2 27.3 1.0 O B:GLU221 4.3 20.9 1.0 C7 B:Y0V1292 4.3 29.3 1.0 N B:GLU221 4.3 20.6 1.0 O B:HOH2068 4.3 45.4 1.0 C B:CYS220 4.3 19.9 1.0 CD B:PRO222 4.4 26.8 1.0 C1 B:Y0V1292 4.4 38.6 1.0 CA B:GLU221 4.4 23.5 1.0 O B:PRO151 4.4 19.6 1.0 CA B:PRO222 4.5 25.4 1.0 C5 B:Y0V1292 4.5 29.9 1.0 CG B:PRO222 4.5 28.2 1.0 O B:CYS220 4.6 23.0 1.0 CA B:CYS220 4.8 17.0 1.0 C9 B:Y0V1292 4.8 28.8 1.0 N B:PRO151 4.9 18.5 1.0 C6 B:Y0V1292 5.0 33.9 1.0 C8 B:Y0V1292 5.0 28.4 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