Target Binding Site Detail
Target General Information | Top | ||||
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Target ID | T69823 | Target Info | |||
Target Name | P53 Y220C mutant (TP53 Y220C) | ||||
Target Type | Clinical trial Target | ||||
Gene Name | TP53 | ||||
UniProt ID |
Ligand General Information | Top | ||||
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Ligand Name | [9-Ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium | Ligand Info | |||
Canonical SMILES | CCN1C2=C(C=C(C=C2)C[NH2+]C)C3=C1C=C(C=C3)C4=CC(=CS4)C | ||||
InChI | 1S/C21H22N2S/c1-4-23-19-8-5-15(12-22-3)10-18(19)17-7-6-16(11-20(17)23)21-9-14(2)13-24-21/h5-11,13,22H,4,12H2,1-3H3/p+1 | ||||
InChIKey | JGJSOWKZKLYSTB-UHFFFAOYSA-O | ||||
PubChem Compound ID | 138753188 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 6GGB p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9318 | ||||||
Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [1] |
PDB Sequence |
SSVPSQKTYQ
104 GSYGFRLGFL114 HSGTAKSVTC124 TYSPALNKLF134 CQLAKTCPVQ144 LWVDSTPPPG 154 TRVRAMAIYK164 QSQHMTEVVR174 RCPHHERCSD184 SDGLAPPQHL194 IRVEGNLRAE 204 YLDDRNTFRH214 SVVVPCEPPE224 VGSDCTTIHY234 NYMCYSSCMG244 GMNRRPILTI 254 ITLEDSSGNL264 LGRDSFEVRV274 CACPGRDRRT284 EEENLRKK
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PDB ID: 6GGF Structure of the p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9328 | ||||||
Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [1] |
PDB Sequence |
SVPSQKTYQG
105 SYGFRLGFLH115 SGTAKSVTCT125 YSPALNKLFC135 QLAKTCPVQL145 WVDSTPPPGT 155 RVRAMAIYKQ165 SQHMTEVVRR175 CPHHERCSDS185 DGLAPPQHLI195 RVEGNLRAEY 205 LDDRNTFRHS215 VVVPCEPPEV225 GSDCTTIHYN235 YMCYSSCMGG245 MNRRPILTII 255 TLEDSSGNLL265 GRDSFEVRVC275 ACPGRDRRTE285 EENLRK
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References | Top | ||||
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REF 1 | A structure-guided molecular chaperone approach for restoring the transcriptional activity of the p53 cancer mutant Y220C. Future Med Chem. 2019 Oct;11(19):2491-2504. |
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