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 | AMP-PNP | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N | ||||
| InChI | 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | PVKSNHVPLWYQGJ-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 33113 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1J1B Binary complex structure of human tau protein kinase I with AMPPNP | ||||||
| Method | X-ray diffraction | Resolution | 1.80 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
3.585
GLY63
3.791
ASN64
3.127
GLY65
2.873
SER66
4.416
PHE67
3.649
GLY68
4.361
VAL70
3.595
ALA83
3.475
LYS85
2.955
GLU97
4.922
VAL110
3.651
LEU132
3.977
|
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| PDB ID: 1PYX GSK-3 Beta complexed with AMP-PNP | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
SKVTTVVATP
44 GQGPDRPQEV54 SYTDTKVIGN64 GSFGVVYQAK74 LCDSGELVAI84 KKVLQDKRFK 94 NRELQIMRKL104 DHCNIVRLRY114 FFYSSEVYLN129 LVLDYVPETV139 YRVARHYSRA 149 KQTLPVIYVK159 LYMYQLFRSL169 AYIHSFGICH179 RDIKPQNLLL189 DPDTAVLKLC 199 DFGSAKQLVR209 GEPNVSYICS219 RYYRAPELIF229 GATDYTSSID239 VWSAGCVLAE 249 LLLGQPIFPG259 DSGVDQLVEI269 IKVLGTPTRE279 QIREMNPFKF293 PQIKAHPWTK 303 VFRPRTPPEA313 IALCSRLLEY323 TPTARLTPLE333 ACAHSFFDEL343 RDPNVKLPNG 353 RDTPALFNFT363 TQELSSNPPL373 ATILIPPHAR383 IQA
|
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|
|
ILE62
3.525
GLY63
3.476
ASN64
3.501
GLY65
3.152
SER66
4.672
PHE67
4.794
GLY68
4.242
VAL70
3.350
ALA83
3.434
LYS85
2.705
GLU97
4.990
VAL110
3.502
LEU132
3.720
|
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| PDB ID: 1O6L Crystal structure of an activated Akt/protein kinase B (PKB-PIF chimera) ternary complex with AMP-PNP and GSK3 peptide | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
GRPRTTSFAE
12
|
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| PDB ID: 1O6K Structure of activated form of PKB kinase domain S474D with GSK3 peptide and AMP-PNP | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [3] |
| PDB Sequence |
GRPRTTSFAE
12
|
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Click to Show 3D Structure of This Binding Site
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| PDB ID: 4EKK Akt1 with AMP-PNP | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
GRPRTTSFAE
10
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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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .C:4 or .C:5 or .C:6 or .C:7; 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 characterization of the GSK-3beta active site using selective and non-selective ATP-mimetic inhibitors. J Mol Biol. 2003 Oct 17;333(2):393-407. | ||||
| REF 3 | Crystal structure of an activated Akt/protein kinase B ternary complex with GSK3-peptide and AMP-PNP. Nat Struct Biol. 2002 Dec;9(12):940-4. | ||||
| REF 4 | An ATP-site on-off switch that restricts phosphatase accessibility of Akt. Sci Signal. 2012 May 8;5(223):ra37. | ||||
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