Iodine in PDB 5o1a: P53 Cancer Mutant Y220C in Complex with Compound MB240

The structure of P53 Cancer Mutant Y220C in Complex with Compound MB240, PDB code: 5o1a was solved by A.C.Joerger, M.R.Bauer, M.G.J.Baud, A.R.Fersht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.46 / 1.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.156, 71.087, 105.264, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 17.8

The structure of P53 Cancer Mutant Y220C in Complex with Compound MB240 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Iodine atom in the P53 Cancer Mutant Y220C in Complex with Compound MB240 (pdb code 5o1a). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the P53 Cancer Mutant Y220C in Complex with Compound MB240, PDB code: 5o1a:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the P53 Cancer Mutant Y220C in Complex with Compound MB240


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of P53 Cancer Mutant Y220C in Complex with Compound MB240 within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:20.4 occ:1.00 I2 A:9H5402 0.0 20.4 1.0 C5 A:9H5402 2.1 21.3 1.0 O A:LEU145 2.9 14.4 1.0 C6 A:9H5402 3.1 22.9 1.0 C4 A:9H5402 3.1 25.1 1.0 N1 A:9H5402 3.2 20.7 1.0 O1 A:9H5402 3.3 25.5 1.0 C10 A:9H5402 3.4 20.1 1.0 O A:HOH561 3.5 16.4 1.0 C A:LEU145 3.6 12.3 1.0 N A:THR230 3.7 17.9 1.0 C7 A:9H5402 3.9 19.9 1.0 CG2 A:VAL147 4.0 16.4 1.0 CA A:TRP146 4.0 12.7 1.0 OG1 A:THR230 4.1 22.7 1.0 N A:VAL147 4.1 15.0 1.0 CA A:CYS229 4.1 18.9 1.0 N A:TRP146 4.1 12.5 1.0 C9 A:9H5402 4.2 20.5 1.0 CB A:THR230 4.2 21.4 1.0 C A:TRP146 4.3 13.5 1.0 CB A:LEU145 4.3 13.9 1.0 C A:CYS229 4.4 18.4 1.0 C1 A:9H5402 4.4 25.1 1.0 C8 A:9H5402 4.4 19.9 1.0 C3 A:9H5402 4.5 30.5 1.0 CG A:PRO223 4.5 26.8 1.0 CA A:LEU145 4.6 12.3 1.0 CA A:THR230 4.6 18.2 1.0 CB A:CYS229 4.7 19.1 1.0 CD A:PRO223 4.7 25.8 1.0 O A:ASP228 4.8 25.6 1.0 CG1 A:VAL147 4.8 14.7 1.0 CB A:VAL147 4.8 14.9 1.0 C2 A:9H5402 5.0 28.2 1.0

Iodine binding site 2 out of 4 in the P53 Cancer Mutant Y220C in Complex with Compound MB240


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of P53 Cancer Mutant Y220C in Complex with Compound MB240 within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:44.7 occ:1.00 I1 A:9H5402 0.0 44.7 1.0 C3 A:9H5402 2.1 30.5 1.0 C2 A:9H5402 3.0 28.2 1.0 C4 A:9H5402 3.2 25.1 1.0 N1 A:9H5402 3.5 20.7 1.0 C7 A:9H5402 3.9 19.9 1.0 CB A:CYS220 3.9 19.4 1.0 N A:PRO222 4.0 27.5 1.0 CD A:PRO151 4.0 17.2 1.0 C A:GLU221 4.1 26.8 1.0 CG2 A:THR150 4.1 21.6 1.0 CG A:PRO151 4.1 20.1 1.0 CG A:PRO222 4.1 29.6 0.6 CD A:PRO222 4.2 28.9 0.6 CA A:PRO222 4.2 27.4 0.4 CA A:PRO222 4.2 27.5 0.6 C10 A:9H5402 4.2 20.1 1.0 CD A:PRO222 4.3 28.2 0.4 O A:HOH573 4.3 46.0 1.0 O A:GLU221 4.3 26.8 1.0 C1 A:9H5402 4.4 25.1 1.0 C A:CYS220 4.4 22.4 1.0 N A:GLU221 4.4 24.4 1.0 C5 A:9H5402 4.5 21.3 1.0 CA A:GLU221 4.6 28.3 1.0 O A:CYS220 4.6 25.4 1.0 CB A:PRO222 4.6 28.3 0.4 CB A:PRO222 4.6 29.2 0.6 O A:PRO151 4.6 18.8 1.0 C8 A:9H5402 4.8 19.9 1.0 CA A:CYS220 4.8 18.0 1.0 N A:PRO151 4.9 16.6 1.0 C9 A:9H5402 5.0 20.5 1.0 C6 A:9H5402 5.0 22.9 1.0

Iodine binding site 3 out of 4 in the P53 Cancer Mutant Y220C in Complex with Compound MB240


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of P53 Cancer Mutant Y220C in Complex with Compound MB240 within 5.0Å range: probe atom residue distance (Å) B Occ B:I402 b:21.3 occ:1.00 I2 B:9H5402 0.0 21.3 1.0 C5 B:9H5402 2.1 22.9 1.0 O B:LEU145 2.9 16.0 1.0 C6 B:9H5402 3.1 25.5 1.0 C4 B:9H5402 3.1 26.6 1.0 N1 B:9H5402 3.2 22.6 1.0 O1 B:9H5402 3.3 26.9 1.0 O B:HOH627 3.4 15.4 1.0 C7 B:9H5402 3.5 21.1 1.0 C B:LEU145 3.6 13.6 1.0 N B:THR230 3.7 17.0 1.0 C10 B:9H5402 3.9 20.9 1.0 CA B:TRP146 4.0 12.5 1.0 CG2 B:VAL147 4.0 15.5 1.0 N B:TRP146 4.1 13.2 1.0 N B:VAL147 4.1 14.1 1.0 OG1 B:THR230 4.1 20.4 1.0 CB B:THR230 4.2 17.7 1.0 C8 B:9H5402 4.2 22.0 1.0 CA B:CYS229 4.2 19.0 1.0 C B:TRP146 4.3 14.3 1.0 CB B:LEU145 4.3 14.9 1.0 C1 B:9H5402 4.4 27.6 1.0 C B:CYS229 4.4 19.1 1.0 C9 B:9H5402 4.5 22.2 1.0 C3 B:9H5402 4.5 32.1 1.0 CG B:PRO223 4.5 23.9 1.0 CA B:LEU145 4.6 13.2 1.0 CA B:THR230 4.6 16.3 1.0 CB B:CYS229 4.7 18.7 1.0 CD B:PRO223 4.8 22.7 1.0 CG1 B:VAL147 4.9 16.1 1.0 CB B:VAL147 4.9 15.4 1.0 O B:ASP228 4.9 24.3 1.0 C2 B:9H5402 5.0 30.4 1.0

Iodine binding site 4 out of 4 in the P53 Cancer Mutant Y220C in Complex with Compound MB240


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of P53 Cancer Mutant Y220C in Complex with Compound MB240 within 5.0Å range: probe atom residue distance (Å) B Occ B:I402 b:44.8 occ:1.00 I1 B:9H5402 0.0 44.8 1.0 C3 B:9H5402 2.1 32.1 1.0 C2 B:9H5402 3.0 30.4 1.0 C4 B:9H5402 3.2 26.6 1.0 N1 B:9H5402 3.5 22.6 1.0 C10 B:9H5402 3.8 20.9 1.0 CB B:CYS220 4.0 17.5 1.0 CD B:PRO151 4.0 18.3 1.0 N B:PRO222 4.0 24.2 1.0 CG B:PRO151 4.0 19.9 1.0 C B:GLU221 4.1 21.9 1.0 O B:HOH550 4.2 39.5 1.0 CA B:PRO222 4.2 24.2 1.0 C7 B:9H5402 4.2 21.1 1.0 CD B:PRO222 4.3 25.7 1.0 CG2 B:THR150 4.3 23.3 1.0 O B:GLU221 4.3 21.3 1.0 C B:CYS220 4.4 18.4 1.0 C1 B:9H5402 4.4 27.6 1.0 N B:GLU221 4.4 19.5 1.0 O B:PRO151 4.5 19.0 1.0 CA B:GLU221 4.5 22.2 1.0 C5 B:9H5402 4.5 22.9 1.0 O B:CYS220 4.6 22.3 1.0 CB B:PRO222 4.6 26.5 1.0 C9 B:9H5402 4.7 22.2 1.0 CA B:CYS220 4.8 15.5 1.0 N B:PRO151 4.9 17.3 1.0 C8 B:9H5402 4.9 22.0 1.0 C6 B:9H5402 5.0 25.5 1.0 CG B:PRO222 5.0 26.5 1.0

M.G.J.Baud, M.R.Bauer, L.Verduci, F.A.Dingler, K.J.Patel, D.Horil Roy, A.C.Joerger, A.R.Fersht. Aminobenzothiazole Derivatives Stabilize the Thermolabile P53 Cancer Mutant Y220C and Show Anticancer Activity in P53-Y220C Cell Lines. Eur J Med Chem V. 152 101 2018.
ISSN: ISSN 1768-3254
PubMed: 29702446
DOI: 10.1016/J.EJMECH.2018.04.035