2026-08-22_00000238
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ligand
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37ZR
Crystal structure of TP53 (89-293, Y220C) bound to compound 3;
X-ray diffraction 2.39Å
Protein #1
206 residues (97% resolved)
Raw Sequence ...
GPSWPLSSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKMFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRVEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCNSSCMGGMNRRPILTIITLEDSSGNLLGRNSFEVRVCACPGRDRRTEEENLRKKG
Canonical Sequence ...
GPSWPLSSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKMFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRVEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCNSSCMGGMNRRPILTIITLEDSSGNLLGRNSFEVRVCACPGRDRRTEEENLRKKG
Non polymer #2
A1DRM
InChI=1S/C29H35F3N4O5S/c1-35(14-17-39-2)42(37,38)23-9-10-26(28(19-23)40-3)33-13-5-6-22-18-24-25(34-21-11-15-41-16-12-21)7-4-8-27(24)36(22)20-29(30,31)32/h4,7-10,18-19,21,33-34H,11-17,20H2,1-3H3
InChI=1S/C29H35F3N4O5S/c1-35(14-17-39-2)42(37,38)23-9-10-26(28(19-23)40-3)33-13-5-6-22-18-24-25(34-21-11-15-41-16-12-21)7-4-8-27(24)36(22)20-29(30,31)32/h4,7-10,18-19,21,33-34H,11-17,20H2,1-3H3
SMILES: CN(CCOC)S(=O)(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCOCC4
CN(CCOC)S(=O)(=O)c1ccc(c(c1)OC)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCOCC4
Non polymer #3
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
Reference
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