Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T69823 | Target Info | |||
| Target Name | P53 Y220C mutant (TP53 Y220C) | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | TP53 | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 1-(2-Methylpropanoyl)indole-3-carbaldehyde | Ligand Info | |||||
| Structure Description | Crystal structure of p53 Y220C covalently bound to indole KG6 | PDB:8DC6 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
AHMSSSVPSQ
100 KTYQGSYGFR110 LGFLHVTSTY126 SPALNKLFCQ136 LAKTCPVQLW146 VDSTPPPGTR 156 VRAMAIYKQS166 QHMTEVVRRC176 PHHERSSDSD186 GLAPPQHLIR196 VEGNLRVEYL 206 DDRNTFRHSV216 VVPCEPPEVG226 SDSTTIHYNY236 MCYSSCMGGM246 NRRPILTIIT 256 LEDSSGNLLG266 RDSFEVRVSA276 SPGRDRRTEE286 ENL
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| Ligand Name: 9-propanoyl-9H-carbazole-3-carbaldehyde, bound form | Ligand Info | |||||
| Structure Description | Crystal structure of p53 Y220C covalently bound to carbazole KG3 | PDB:8DC4 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
MSSSVPSQKT
102 YQGSYGFRLG112 FLHSGTAKSV122 TSTYSPALNK132 LFCQLAKTCP142 VQLWVDSTPP 152 PGTRVRAMAI162 YKQSQHMTEV172 VRRCPHHERS182 SDSDGLAPPQ192 HLIRVEGNLR 202 VEYLDDRNTF212 RHSVVVPCEP222 PEVGSDSTTI232 HYNYMCYSSC242 MGGMNRRPIL 252 TIITLEDSSG262 NLLGRDSFEV272 RVSASPGRDR282 RTEEENL
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| Ligand Name: 2-methyl-1-[3-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrrolo[2,3-c]pyridin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of p53 Y220C covalently bound to azaindole KG13 | PDB:8DC8 | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSMSSSVPSQ
100 KTYQGSYGFR110 LGFLHSGTAK120 SVTSTYSPAL130 NKLFCQLAKT140 CPVQLWVDST 150 PPPGTRVRAM160 AIYKQSQHMT170 EVVRRCPHHE180 RSSDSDGLAP190 PQHLIRVEGN 200 LRVEYLDDRN210 TFRHSVVVPC220 EPPEVGSDST230 TIHYNYMCYS240 SCMGGMNRRP 250 ILTIITLEDS260 SGNLLGRDSF270 EVRVSASPGR280 DRRTEEENL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R50 or .R502 or .R503 or :3R50;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:149 or .A:150 or .A:151 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:227 or .A:228 or .A:229 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-[4-(4-Methylpiperazin-1-yl)phenyl]-1-(2-methylpropanoyl)indole-3-carbaldehyde | Ligand Info | |||||
| Structure Description | Crystal structure of p53 Y220C covalently bound to indole KG10 | PDB:8DC7 | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSMSSSVPSQ
100 KTYQGSYGFR110 LGFLHSGTAK120 SVTSTYSPAL130 NKLFCQLAKT140 CPVQLWVDST 150 PPPGTRVRAM160 AIYKQSQHMT170 EVVRRCPHHE180 RSSDSDGLAP190 PQHLIRVEGN 200 LRVEYLDDRN210 TFRHSVVVPC220 EPPEVGSDST230 TIHYNYMCYS240 SCMGGMNRRP 250 ILTIITLEDS260 SGNLLGRDSF270 EVRVSASPGR280 DRRTEEENL
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R4R or .R4R2 or .R4R3 or :3R4R;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:155 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:227 or .A:228 or .A:229 or .A:230 or .A:257; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [9-Ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9320 | PDB:6GGC | ||||
| Method | X-ray diffraction | Resolution | 1.24 Å | Mutation | Yes | [2] |
| 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 EENLRKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EXN or .EXN2 or .EXN3 or :3EXN;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [9-Ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9327 | PDB:6GGE | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | Yes | [2] |
| 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 EENLRKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EYE or .EYE2 or .EYE3 or :3EYE;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:227 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C im complex with compound MB577 | PDB:5O1E | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | Yes | [3] |
| 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 EENLRKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GT or .9GT2 or .9GT3 or :39GT;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with compound MB539 | PDB:5O1H | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GN or .9GN2 or .9GN3 or :39GN;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(4-Fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with compound MB184 | PDB:5O1C | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [3] |
| 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 EENLRKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GZ or .9GZ2 or .9GZ3 or :39GZ;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [9-Ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9318 | PDB:6GGB | ||||
| Method | X-ray diffraction | Resolution | 1.32 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EXQ or .EXQ2 or .EXQ3 or :3EXQ;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-[9-(2,2-Difluoroethyl)-9h-Carbazol-3-Yl]-N-Methylmethanamine | Ligand Info | |||||
| Structure Description | Crystal structure of the p53 cancer mutant Y220C in complex with a difluorinated derivative of the small molecule stabilizer Phikan083 | PDB:5G4N | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [4] |
| 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 EENLRKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O83 or .O832 or .O833 or :3O83;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:227 or .A:228 or .A:229 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(4-(4-Fluorophenyl)-5-(1h-Pyrrol-1-Yl)-1h-Pyrazol-1-Yl)-N,N-Dimethylethanamine | Ligand Info | |||||
| Structure Description | Structure of the p53 core domain mutant Y220C bound to the small molecule PhiKan7242 | PDB:3ZME | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [5] |
| 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 EENLR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QC5 or .QC52 or .QC53 or :3QC5;style chemicals stick;color identity;select .A:109 or .A:145 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:230 or .A:257; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with compound MB487 | PDB:5O1G | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GK or .9GK2 or .9GK3 or :39GK;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[2-Cyclopropyl-5-(1h-Pyrrol-1-Yl)-1,3-Oxazol-4-Yl]-1h-1,2,3,4-Tetrazole | Ligand Info | |||||
| Structure Description | Structure of the p53 cancer mutant Y220C with bound small molecule PhiKan7099 | PDB:5AOK | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | Yes | [6] |
| 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 EENLR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GOH or .GOH2 or .GOH3 or :3GOH;style chemicals stick;color identity;select .A:109 or .A:145 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with compound MB481 | PDB:5O1D | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | Yes | [3] |
| 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 EENLRKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GW or .9GW2 or .9GW3 or :39GW;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-ethyl-3-(piperidin-4-yl)-1H-indole | Ligand Info | |||||
| Structure Description | Structure of the p53 cancer mutant Y220C with bound small molecule 7- ethyl-3-(piperidin-4-yl)-1H-indole | PDB:5AB9 | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | Yes | [6] |
| 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 EENLR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .92O or .92O2 or .92O3 or :392O;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE109
4.910
LEU145
3.040
TRP146
4.027
VAL147
3.289
ASP148
3.488
SER149
4.309
THR150
3.332
PRO151
2.736
PRO152
3.507
PRO153
3.520
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| Ligand Name: 4-bromo-5-(trifluoromethyl)-1H-pyrazol-3-amine | Ligand Info | |||||
| Structure Description | p53-Y220C Core Domain in Complex with a Bromo-trifluoro-pyrazole-amine | PDB:8A92 | ||||
| Method | X-ray diffraction | Resolution | 1.37 Å | Mutation | Yes | [7] |
| PDB Sequence |
SSSVPSQKTY
103 QGSYGFRLGF113 LHSGTAKSVT123 CTYSPALNKL133 FCQLAKTCPV143 QLWVDSTPPP 153 GTRVRAMAIY163 KQSQHMTEVV173 RRCPHHERCS183 DSDGLAPPQH193 LIRVEGNLRA 203 EYLDDRNTFR213 HSVVVPCEPP223 EVGSDCTTIH233 YNYMCYSSCM243 GGMNRRPILT 253 IITLEDSSGN263 LLGRDSFEVR273 VCACPGRDRR283 TEEENLRK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LE9 or .LE92 or .LE93 or :3LE9;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 1-[9-(2-Fluoroethyl)-9H-carbazol-3-YL]-N-methylmethanamine | Ligand Info | |||||
| Structure Description | Crystal structure of the p53 cancer mutant Y220C in complex with a monofluorinated derivative of the small molecule stabilizer Phikan083 | PDB:5G4M | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | Yes | [4] |
| 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 EENLR
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O82 or .O822 or .O823 or :3O82;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:220 or .A:221 or .A:222 or .A:223 or .A:227 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 5-Butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with compound MB582 | PDB:5O1F | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | Yes | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GQ or .9GQ2 or .9GQ3 or :39GQ;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-(Diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with compound MB710 | PDB:5O1I | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9GH or .9GH2 or .9GH3 or :39GH;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[[4-(Diethylamino)piperidin-1-Yl]methyl]-6-Ethynyl-4-(3-Phenoxyprop-1-Ynyl)phenol | Ligand Info | |||||
| Structure Description | Structure of the p53 cancer Y220C bound to the stabilizing small molecule PhiKan5211 | PDB:5A7B | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KMN or .KMN2 or .KMN3 or :3KMN;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [9-Ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl-azanium | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9324 | PDB:6GGD | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [2] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EYB or .EYB2 or .EYB3 or :3EYB;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:220 or .A:221 or .A:222 or .A:223 or .A:227 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[4-(Diethylamino)piperidin-1-Yl]methyl}-6-Iodo-4-[3-(Phenylamino)prop-1-Yn-1-Yl]phenol | Ligand Info | |||||
| Structure Description | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5196 | PDB:4AGQ | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [9] |
| 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 EENLR
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P96 or .P962 or .P963 or :3P96;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 5-Chloropyrimidine-4-carboxylic acid | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C with Cys182 alkylation | PDB:5LAP | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [10] |
| 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 EENLR
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6SM or .6SM2 or .6SM3 or :36SM;style chemicals stick;color identity;select .A:178 or .A:182 or .A:183; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(Hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with compound MB84 | PDB:5O1B | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | Yes | [3] |
| 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 EENLRKK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9H2 or .9H22 or .9H23 or :39H2;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [3,5-Bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with compound MB240 | PDB:5O1A | ||||
| Method | X-ray diffraction | Resolution | 1.44 Å | Mutation | Yes | [3] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9H5 or .9H52 or .9H53 or :39H5;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Tert-Butyl [3-(3-{[4-(Diethylamino)piperidin-1-Yl]methyl}-4-Hydroxy-5-Iodophenyl)prop-2-Yn-1-Yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5174 | PDB:4AGO | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [9] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P74 or .P742 or .P743 or :3P74;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:153 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Hydroxy-3,5-Diiodo-4-(1h-Pyrrol-1-Yl)benzoic Acid | Ligand Info | |||||
| Structure Description | Structure of the p53 cancer mutant Y220C in complex with 2-hydroxy-3, 5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid | PDB:5AOJ | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | Yes | [6] |
| 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 EENLR
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y0V or .Y0V2 or .Y0V3 or :3Y0V;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N,N-Dimethyl-1-[9-(2,2,2-Trifluoroethyl)-9h-Carbazol-3-Yl]methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of the p53 cancer mutant Y220C in complex with a trifluorinated derivative of the small molecule stabilizer Phikan083 | PDB:5G4O | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | Yes | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O80 or .O802 or .O803 or :3O80;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:157 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[4-(Diethylamino)piperidin-1-Yl]methyl}-6-Iodo-4-(3-Phenoxyprop-1-Yn-1-Yl)phenol | Ligand Info | |||||
| Structure Description | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5176 | PDB:4AGP | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [9] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P51 or .P512 or .P513 or :3P51;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Bromo-5-(trifluoromethyl)benzene-1,2-diamine | Ligand Info | |||||
| Structure Description | Structure of the p53 cancer mutant Y220C with bound 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine | PDB:5AOL | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [6] |
| 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 EENLRKK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UFV or .UFV2 or .UFV3 or :3UFV;style chemicals stick;color identity;select .A:109 or .A:145 or .A:146 or .A:147 or .A:151 or .A:157 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:230 or .A:257; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[4-(Diethylamino)piperidin-1-Yl]methyl}-4,6-Diiodophenol | Ligand Info | |||||
| Structure Description | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5086 | PDB:4AGM | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | Yes | [9] |
| 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 EENLRKK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P86 or .P862 or .P863 or :3P86;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9323 | PDB:6SI0 | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | Yes | [11] |
| 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 EEENLRK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LEK or .LEK2 or .LEK3 or :3LEK;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:152 or .A:153 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (7-Bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium | Ligand Info | |||||
| Structure Description | p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9284 | PDB:6GGA | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [2] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EY2 or .EY22 or .EY23 or :3EY2;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:150 or .A:151 or .A:220 or .A:221 or .A:222 or .A:223 or .A:227 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[4-(Diethylamino)piperidin-1-Yl]methyl}-4-(3-Hydroxyprop-1-Yn-1-Yl)-6-Iodophenol | Ligand Info | |||||
| Structure Description | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5116 | PDB:4AGN | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [9] |
| 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 EENLRKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXG or .NXG2 or .NXG3 or :3NXG;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:153 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-{1-[(3-Bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}piperidin-4-ol] | Ligand Info | |||||
| Structure Description | Structure of the p53 cancer mutant Y220C with bound small-molecule stabilizer PhiKan5149 | PDB:5ABA | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | Yes | [6] |
| 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 EENLR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UL7 or .UL72 or .UL73 or :3UL7;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,4-Diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol | Ligand Info | |||||
| Structure Description | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan784 | PDB:4AGL | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [9] |
| 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 EENLR
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P84 or .P842 or .P843 or :3P84;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide | Ligand Info | |||||
| Structure Description | Structure of the p53 cancer mutant Y220C with bound small molecule PhiKan883 | PDB:5AOM | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [6] |
| 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 EENLR
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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FY8 or .FY82 or .FY83 or :3FY8;style chemicals stick;color identity;select .A:145 or .A:146 or .A:147 or .A:148 or .A:149 or .A:150 or .A:151 or .A:152 or .A:153 or .A:154 or .A:155 or .A:220 or .A:221 or .A:222 or .A:223 or .A:228 or .A:229 or .A:230; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A Small Molecule Reacts with the p53 Somatic Mutant Y220C to Rescue Wild-type Thermal Stability. Cancer Discov. 2023 Jan 9;13(1):56-69. | ||||
| REF 2 | 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. | ||||
| REF 3 | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem. 2018 May 25;152:101-114. | ||||
| REF 4 | Harnessing Fluorine-Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs. ACS Chem Biol. 2016 Aug 19;11(8):2265-74. | ||||
| REF 5 | Small molecule induced reactivation of mutant p53 in cancer cells. Nucleic Acids Res. 2013 Jul;41(12):6034-44. | ||||
| REF 6 | Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53. Structure. 2015 Dec 1;23(12):2246-2255. | ||||
| REF 7 | Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C. RSC Med Chem. 2022 Oct 20;13(12):1575-1586. | ||||
| REF 8 | Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere. ACS Chem Biol. 2015 Dec 18;10(12):2725-32. | ||||
| REF 9 | Halogen-enriched fragment libraries as leads for drug rescue of mutant p53. J Am Chem Soc. 2012 Apr 18;134(15):6810-8. | ||||
| REF 10 | 2-Sulfonylpyrimidines: Mild alkylating agents with anticancer activity toward p53-compromised cells. Proc Natl Acad Sci U S A. 2016 Sep 6;113(36):E5271-80. | ||||
| REF 11 | Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm. ACS Chem Biol. 2020 Mar 20;15(3):657-668. | ||||
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