2026-03-07_00000233|ligand|9S9P

Crystal structure of p53 cancer mutant Y220S in complex with rezatapopt; X-ray diffraction 1.40Å

Protein #1 219 residues (91% resolved)

Raw Sequence ...

SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPSEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT

Canonical Sequence ...

Non polymer #2 A1JMR

InChI=1S/C28H31F4N5O2/c1-33-27(38)18-9-10-24(26(14-18)39-3)34-12-5-6-19-15-20-22(35-23-11-13-36(2)16-21(23)29)7-4-8-25(20)37(19)17-28(30,31)32/h4,7-10,14-15,21,23,34-35H,11-13,16-17H2,1-3H3,(H,33,38)/t21-,23+/m0/s1

InChI=1S/C28H31F4N5O2/c1-33-27(38)18-9-10-24(26(14-18)39-3)34-12-5-6-19-15-20-22(35-23-11-13-36(2)16-21(23)29)7-4-8-25(20)37(19)17-28(30,31)32/h4,7-10,14-15,21,23,34-35H,11-13,16-17H2,1-3H3,(H,33,38)/t21-,23+/m0/s1

SMILES: CNC(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)N[C@@H]4CCN(C[C@@H]4F)C

CNC(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)N[C@@H]4CCN(C[C@@H]4F)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 NO3

InChI=1S/NO3/c2-1(3)4/q-1

SMILES: [N+](=O)([O-])[O-]

[N+](=O)([O-])[O-]

Non polymer #5 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 monomer

Biounit #2 monomer

Reference