Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T70977 | Target Info | |||
| Target Name | Glycogen synthase kinase-3 beta (GSK-3B) | ||||
| Synonyms | Serine/threonine-protein kinase GSK3B; GSK-3 beta | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | GSK3B | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one | Ligand Info | |||
| Canonical SMILES | CCC1(C2=C(NC3=C1C(=O)CC(C3)(C)C)NN=C2)C4=CC=CC=C4 | ||||
| InChI | 1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1 | ||||
| InChIKey | NCKLQXXBRWCYMA-FQEVSTJZSA-N | ||||
| PubChem Compound ID | 136980453 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5T31 Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia | ||||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
SKVTTVVATP
44 GQGPDRPQEV54 SYTDTKVIGN64 GSFGVVYQAK74 LCDSGELVAI84 KKVLQDKRFK 94 NRELQIMRKL104 DHCNIVRLRY114 FFYSSKDEVY127 LNLVLEYVPE137 TVYRVARHYS 147 RAKQTLPVIY157 VKLYMYQLFR167 SLAYIHSFGI177 CHRDIKPQNL187 LLDPDTAVLK 197 LCDFGSAKQL207 VRGEPNVSIC218 SRYYRAPELI228 FGATDYTSSI238 DVWSAGCVLA 248 ELLLGQPIFP258 GDSGVDQLVE268 IIKVLGTPTR278 EQIREMNQIK297 AHPWTKVFRP 307 RTPPEAIALC317 SRLLEYTPTA327 RLTPLEACAH337 SFFDELRDPN347 VKLPNGRDTP 357 ALFNFTTQEL367 SSNPPLATIL377 IPPH
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| PDB ID: 5KPL Glycogen Synthase Kinase 3 beta Complexed with BRD0705 | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
KVTTVVATPG
45 QGPDRPQEVS55 YTDTKVIGNG65 SFGVVYQAKL75 CDSGELVAIK85 KVLQDKRFKN 95 RELQIMRKLD105 HCNIVRLRYF115 FYSSKKDEVY127 LNLVLDYVPE137 TVYRVARHYS 147 RAKQTLPVIY157 VKLYMYQLFR167 SLAYIHSFGI177 CHRDIKPQNL187 LLDPDTAVLK 197 LCDFGSAKQL207 VRGEPNVSIC218 SRYYRAPELI228 FGATDYTSSI238 DVWSAGCVLA 248 ELLLGQPIFP258 GDSGVDQLVE268 IIKVLGTPTR278 EQIREMNPPQ295 IKAHPWTKVF 305 RPRTPPEAIA315 LCSRLLEYTP325 TARLTPLEAC335 AHSFFDELRD345 PNVKLPNGRD 355 TPALFNFTTQ365 ELSSNPPLAT375 ILIPPHARI
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia. Sci Transl Med. 2018 Mar 7;10(431):eaam8460. | ||||
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