2026-03-07_00000231|ligand|9S9N

Crystal structure of p53 cancer mutant Y220C in complex with rezatapopt analog 8; X-ray diffraction 1.72Å

Protein #1 219 residues (90% resolved)

Raw Sequence ...

SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT

Canonical Sequence ...

Non polymer #2 A1JMP

InChI=1S/C27H32F4N8O2/c1-26(2,3)39-13-16(11-33-39)25(40)32-12-23-35-24(36-41-23)22-10-17-19(34-20-8-9-37(4)14-18(20)28)6-5-7-21(17)38(22)15-27(29,30)31/h5-7,10-11,13,18,20,34H,8-9,12,14-15H2,1-4H3,(H,32,40)/t18-,20+/m0/s1

InChI=1S/C27H32F4N8O2/c1-26(2,3)39-13-16(11-33-39)25(40)32-12-23-35-24(36-41-23)22-10-17-19(34-20-8-9-37(4)14-18(20)28)6-5-7-21(17)38(22)15-27(29,30)31/h5-7,10-11,13,18,20,34H,8-9,12,14-15H2,1-4H3,(H,32,40)/t18-,20+/m0/s1

SMILES: CC(C)(C)n1cc(cn1)C(=O)NCc2nc(no2)c3cc4c(cccc4n3CC(F)(F)F)N[C@@H]5CCN(C[C@@H]5F)C

CC(C)(C)n1cc(cn1)C(=O)NCc2nc(no2)c3cc4c(cccc4n3CC(F)(F)F)N[C@@H]5CCN(C[C@@H]5F)C

Non polymer #3 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #4 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Biounit #2 monomer

Reference