Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T15739 Target Info
Target Name Cellular tumor antigen p53 (TP53)
Synonyms Tumor suppressor p53; Phosphoprotein p53; P53; Antigen NY-CO-13
Target Type Clinical trial Target
Gene Name TP53
UniProt ID
P53_HUMAN
Ligand General Information  Top
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
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
GSYGFRLGFL
114
HSGTAKSVTC
124
TYSPALNKLF
134
CQLAKTCPVQ
144

LWVDSTPPPG
154
TRVRAMAIYK
164
QSQHMTEVVR
174
RCPHHERCSD
184
SDGLAPPQHL
194

IRVEGNLRAE
204
YLDDRNTFRH
214
SVVVPCEPPE
224
VGSDCTTIHY
234
NYMCYSSCMG
244

GMNRRPILTI
254
ITLEDSSGNL
264
LGRDSFEVRV
274
CACPGRDRRT
284
EEENLRKK
Residue
Distance (Å)
LEU145
3.299
TRP146
3.884
VAL147
3.420
THR150
3.691
PRO151
3.403
PRO152
3.862
PRO153
4.122
GLY154
4.898
Residue
Distance (Å)
THR155
4.923
CYS220
3.098
GLU221
3.497
PRO222
3.511
PRO223
3.465
ASP228
2.730
CYS229
3.906
THR230
3.443
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
SYGFRLGFLH
115
SGTAKSVTCT
125
YSPALNKLFC
135
QLAKTCPVQL
145

WVDSTPPPGT
155
RVRAMAIYKQ
165
SQHMTEVVRR
175
CPHHERCSDS
185
DGLAPPQHLI
195

RVEGNLRAEY
205
LDDRNTFRHS
215
VVVPCEPPEV
225
GSDCTTIHYN
235
YMCYSSCMGG
245

MNRRPILTII
255
TLEDSSGNLL
265
GRDSFEVRVC
275
ACPGRDRRTE
285
EENLRK
Residue
Distance (Å)
LEU145
3.310
TRP146
3.825
VAL147
3.258
THR150
3.348
PRO151
3.810
PRO152
4.164
PRO153
3.999
CYS220
3.159
Residue
Distance (Å)
GLU221
3.455
PRO222
3.368
PRO223
3.368
SER227
4.939
ASP228
2.560
CYS229
3.854
THR230
3.533
References  Top
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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