Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T29130 | Target Info | |||
| Target Name | Signal transducer and activator of transcription 3 (STAT3) | ||||
| Synonyms | Acute-phase response factor; APRF | ||||
| Target Type | Successful Target | ||||
| Gene Name | STAT3 | ||||
| Biochemical Class | Transcription factor | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | ((2-(((5S,8S,10aR)-3-acetyl-8-(((S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl)carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl)carbamoyl)-1H-indol-5-yl)difluoromethyl)phosphonic acid | Ligand Info | |||
| Canonical SMILES | CC(=O)N1CCC2CCC(N2C(=O)C(C1)NC(=O)C3=CC4=C(N3)C=CC(=C4)C(F)(F)P(=O)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(C5=CC=CC=C5)C6=CC=CC=C6 | ||||
| InChI | 1S/C40H44F2N7O9P/c1-23(50)48-19-18-28-13-16-33(38(54)45-30(15-17-34(43)51)36(52)47-35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)49(28)39(55)32(22-48)46-37(53)31-21-26-20-27(12-14-29(26)44-31)40(41,42)59(56,57)58/h2-12,14,20-21,28,30,32-33,35,44H,13,15-19,22H2,1H3,(H2,43,51)(H,45,54)(H,46,53)(H,47,52)(H2,56,57,58)/t28-,30+,32+,33+/m1/s1 | ||||
| InChIKey | HBICZHLVBCLHSV-VUCLUUCHSA-N | ||||
| PubChem Compound ID | 139600322 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6NJS Stat3 Core in complex with compound SD36 | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
VVTEKQQMLE
145 QHLQDVRKRV155 QDLEQKMKVV165 ENLQDDFDFN175 YKTLKNQSVT196 RQKMQQLEQM 206 LTALDQMRRS216 IVSELAGLLS226 AMEYVQKTLT236 DEELADWKRR246 QQIACIGGPP 256 NICLDRLENW266 ITSLAESQLQ276 TRQQIKKLEE286 LQQKVSYKGD296 PIVQHRPMLE 306 ERIVELFRNL316 MKSAFVVERQ326 PCMPMHPDRP336 LVIKTGVQFT346 TKVRLLVKFP 356 ELNYQLKIKV366 CIDKDRGSRK383 FNILGTNTKV393 MNMEESNNGS403 LSAEFKHLTL 413 REQRCLIVTE434 ELHLITFETE444 VYHQGLKIDL454 ETHSLPVVVI464 SNICQMPNAW 474 ASILWYNMLT484 NNPKNVNFFT494 KPPIGTWDQV504 AEVLSWQFSS514 TTKRGLSIEQ 524 LTTLAEKLLG534 PGVNYSGCQI544 TWAKFCKENM554 AGKGFSFWVW564 LDNIIDLVKK 574 YILALWNEGY584 IMGFISKERE594 RAILSTKPPG604 TFLLRFSESS614 KEGGVTFTWV 624 EKDISGKTQI634 QSVEPYTKQQ644 LNNMSFAEII654 MGYKIMDATN664 ILVSPLVYLY 674 PDIPKEEAFG684 KYC
|
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|
|
ARG609
2.799
PHE610
4.693
SER611
2.690
GLU612
2.821
SER613
2.701
SER614
4.384
THR620
3.619
TRP623
4.079
GLN635
3.903
SER636
2.790
|
|||||
| PDB ID: 6NUQ Stat3 Core in complex with compound SI109 | ||||||
| Method | X-ray diffraction | Resolution | 3.15 Å | Mutation | No | [1] |
| PDB Sequence |
VVTEKQQMLE
145 QHLQDVRKRV155 QDLEQKMKVV165 ENLQDDFDFN175 YKTLKNQSVT196 RQKMQQLEQM 206 LTALDQMRRS216 IVSELAGLLS226 AMEYVQKTLT236 DEELADWKRR246 QQIACIGGPP 256 NICLDRLENW266 ITSLAESQLQ276 TRQQIKKLEE286 LQQKVSYKGD296 PIVQHRPMLE 306 ERIVELFRNL316 MKSAFVVERQ326 PCMPMHPDRP336 LVIKTGVQFT346 TKVRLLVKFP 356 ELNYQLKIKV366 CIDKDRGSRK383 FNILGTNTKV393 MNMEESNNGS403 LSAEFKHLTL 413 REQRLIVTEE435 LHLITFETEV445 YHQGLKIDLE455 THSLPVVVIS465 NICQMPNAWA 475 SILWYNMLTN485 NPKNVNFFTK495 PPIGTWDQVA505 EVLSWQFSST515 TKRGLSIEQL 525 TTLAEKLLGP535 GVNYSGCQIT545 WAKFCKENMA555 GKGFSFWVWL565 DNIIDLVKKY 575 ILALWNEGYI585 MGFISKERER595 AILSTKPPGT605 FLLRFSESSK615 EGGVTFTWVE 625 KDISGKTQIQ635 SVEPYTKQQL645 NNMSFAEIIM655 GYKIMDATNI665 LVSPLVYLYP 675 DIPKEEAFGK685 YC
|
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|
|
ARG609
2.631
PHE610
4.724
SER611
2.720
GLU612
2.846
SER613
2.687
SER614
4.392
THR620
3.609
TRP623
4.116
GLN635
3.843
SER636
2.806
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In?Vivo. Cancer Cell. 2019 Nov 11;36(5):498-511.e17. | ||||
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