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 | adenosine diphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 6022 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1J1C Binary complex structure of human tau protein kinase I with ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
SKVTTVVATP
44 GQGPDRPQEV54 SYTDTKVIGN64 GSFGVVYQAK74 LCDSGELVAI84 KKVLQDKRFK 94 NRELQIMRKL104 DHCNIVRLRY114 FFYSSGEKKD124 EVYLNLVLDY134 VPETVYRVAR 144 HYSRAKQTLP154 VIYVKLYMYQ164 LFRSLAYIHS174 FGICHRDIKP184 QNLLLDPDTA 194 VLKLCDFGSA204 KQLVRGEPNV214 SYICSRYYRA224 PELIFGATDY234 TSSIDVWSAG 244 CVLAELLLGQ254 PIFPGDSGVD264 QLVEIIKVLG274 TPTREQIREM284 NPNYTEFKFP 294 QIKAHPWTKV304 FRPRTPPEAI314 ALCSRLLEYT324 PTARLTPLEA334 CAHSFFDELR 344 DPNVKLPNGR354 DTPALFNFTT364 QELSSNPPLA374 TILIPPHARI384 QAAA |
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ILE62
3.818
GLY63
4.799
ASN64
3.995
GLY65
2.916
SER66
3.885
PHE67
3.748
VAL70
3.674
ALA83
3.513
LYS85
2.925
GLU97
4.956
VAL110
3.481
|
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| PDB ID: 4NM3 Crystal structure of GSK-3/Axin complex bound to phosphorylated N-terminal auto-inhibitory pS9 peptide | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
RTTFMKVSRS
35 KVTTVVATPG45 QGPDRPQEVS55 YTDTKVIGNG65 SFGVVYQAKL75 CDSGELVAIK 85 KVLQDKRFKN95 RELQIMRKLD105 HCNIVRLRYF115 FYSSKKDEVY127 LNLVLDYVPE 137 TVYRVARHYS147 RAKQTLPVIY157 VKLYMYQLFR167 SLAYIHSFGI177 CHRDIKPQNL 187 LLDPDTAVLK197 LCDFGSAKQL207 VRGEPNVSYI217 CSRYYRAPEL227 IFGATDYTSS 237 IDVWSAGCVL247 AELLLGQPIF257 PGDSGVDQLV267 EIIKVLGTPT277 REQIREMNPN 287 YTEFKFPQIK297 AHPWTKVFRP307 RTPPEAIALC317 SRLLEYTPTA327 RLTPLEACAH 337 SFFDELRDPN347 VKLPNGRDTP357 ALFNFTTQEL367 SSNPPLATIL377 IPPHARH |
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| PDB ID: 4NM0 Crystal structure of peptide inhibitor-free GSK-3/Axin complex | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
MKVSRDSKVT
38 TVVATPGQGP48 DRPQEVSYTD58 TKVIGNGSFG68 VVYQAKLCDS78 GELVAIKKVL 88 QDKRFKNREL98 QIMRKLDHCN108 IVRLRYFFYS118 SGEKKDEVYL128 NLVLDYVPET 138 VYRVARHYSR148 AKQTLPVIYV158 KLYMYQLFRS168 LAYIHSFGIC178 HRDIKPQNLL 188 LDPDTAVLKL198 CDFGSAKQLV208 RGEPNVSYIC218 SRYYRAPELI228 FGATDYTSSI 238 DVWSAGCVLA248 ELLLGQPIFP258 GDSGVDQLVE268 IIKVLGTPTR278 EQIREMNPNY 288 TEFKFPQIKA298 HPWTKVFRPR308 TPPEAIALCS318 RLLEYTPTAR328 LTPLEACAHS 338 FFDELRDPNV348 KLPNGRDTPA358 LFNFTTQELS368 SNPPLATILI378 PPHARH |
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| PDB ID: 4NM5 Crystal structure of GSK-3/Axin complex bound to phosphorylated Wnt receptor LRP6 c-motif | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
GSMKVSRDKD
33 GSKVTTVVAT43 PGQGPDRPQE53 VSYTDTKVIG63 NGSFGVVYQA73 KLCDSGELVA 83 IKKVLQDKRF93 KNRELQIMRK103 LDHCNIVRLR113 YFFYSSGEKK123 DEVYLNLVLD 133 YVPETVYRVA143 RHYSRAKQTL153 PVIYVKLYMY163 QLFRSLAYIH173 SFGICHRDIK 183 PQNLLLDPDT193 AVLKLCDFGS203 AKQLVRGEPN213 VSYICSRYYR223 APELIFGATD 233 YTSSIDVWSA243 GCVLAELLLG253 QPIFPGDSGV263 DQLVEIIKVL273 GTPTREQIRE 283 MNPNYTEFKF293 PQIKAHPWTK303 VFRPRTPPEA313 IALCSRLLEY323 TPTARLTPLE 333 ACAHSFFDEL343 RDPNVKLPNG353 RDTPALFNFT363 TQELSSNPPL373 ATILIPPHAR 383 H
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:62 or .A:67 or .A:70 or .A:83 or .A:85 or .A:97 or .A:110 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:138 or .A:141 or .A:185 or .A:186 or .A:188 or .A:199 or .A:200; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4NM7 Crystal structure of GSK-3/Axin complex bound to phosphorylated Wnt receptor LRP6 e-motif | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
SMKVSRDSKV
37 TTVVATPGQG47 PDRPQEVSYT57 DTKVIGNGSF67 GVVYQAKLCD77 SGELVAIKKV 87 LQDKRFKNRE97 LQIMRKLDHC107 NIVRLRYFFY117 SSKKDEVYLN129 LVLDYVPETV 139 YRVARHYSRA149 KQTLPVIYVK159 LYMYQLFRSL169 AYIHSFGICH179 RDIKPQNLLL 189 DPDTAVLKLC199 DFGSAKQLVR209 GEPNVSYICS219 RYYRAPELIF229 GATDYTSSID 239 VWSAGCVLAE249 LLLGQPIFPG259 DSGVDQLVEI269 IKVLGTPTRE279 QIREMNPNYT 289 EFKFPQIKAH299 PWTKVFRPRT309 PPEAIALCSR319 LLEYTPTARL329 TPLEACAHSF 339 FDELRDPNVK349 LPNGRDTPAL359 FNFTTQELSS369 NPPLATILIP379 PHARH |
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:62 or .A:67 or .A:70 or .A:83 or .A:85 or .A:97 or .A:110 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:138 or .A:141 or .A:185 or .A:186 or .A:188 or .A:199 or .A:200; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural insight into nucleotide recognition in tau-protein kinase I/glycogen synthase kinase 3 beta. Acta Crystallogr D Biol Crystallogr. 2004 Mar;60(Pt 3):439-46. | ||||
| REF 2 | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6. Elife. 2014 Mar 18;3:e01998. | ||||
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