Structure of PDB 4nu1 Chain A Binding Site BS03

Receptor Information
>4nu1 Chain A (length=357) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTTSFAMKVSSKVTTVVATPGQGPDRPQEVSYTDTKVIGNGSFGVVYQAK
LCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSKKDEV
YLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFG
ICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPE
LIFGATDYTSSIDVWSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTP
TREQIREMNPNYTEFKFPQIKAHPWTKVFRPRTPPEAIALCSRLLEYTPT
ARLTPLEACAHSFFDELRDPNVKLPNGRDTPALFNFTTQELSSNPPLATI
LIPPHAR
Ligand information
Ligand IDADP
InChIInChI=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
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4nu1 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4nu1 Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G65 V70 A83 K85 Y134 V135 Q185 L188 D200
Binding residue
(residue number reindexed from 1)		G41 V46 A59 K61 Y108 V109 Q159 L162 D174
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D181 K183 N186 D200 S219
Catalytic site (residue number reindexed from 1) D155 K157 N160 D174 S193
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau protein] kinase.
Gene Ontology
Molecular Function
GO:0002039 p53 binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008013 beta-catenin binding
GO:0016301 kinase activity
GO:0019901 protein kinase binding
GO:0044024 histone H2AS1 kinase activity
GO:0050321 tau-protein kinase activity
GO:0070840 dynein complex binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000320 re-entry into mitotic cell cycle
GO:0001558 regulation of cell growth
GO:0001837 epithelial to mesenchymal transition
GO:0005977 glycogen metabolic process
GO:0006366 transcription by RNA polymerase II
GO:0006468 protein phosphorylation
GO:0006611 protein export from nucleus
GO:0006983 ER overload response
GO:0007010 cytoskeleton organization
GO:0007127 meiosis I
GO:0007399 nervous system development
GO:0007409 axonogenesis
GO:0007520 myoblast fusion
GO:0007623 circadian rhythm
GO:0008286 insulin receptor signaling pathway
GO:0009887 animal organ morphogenesis
GO:0009968 negative regulation of signal transduction
GO:0010508 positive regulation of autophagy
GO:0010614 negative regulation of cardiac muscle hypertrophy
GO:0010628 positive regulation of gene expression
GO:0010719 negative regulation of epithelial to mesenchymal transition
GO:0010975 regulation of neuron projection development
GO:0010977 negative regulation of neuron projection development
GO:0014043 negative regulation of neuron maturation
GO:0014902 myotube differentiation
GO:0016055 Wnt signaling pathway
GO:0016310 phosphorylation
GO:0016477 cell migration
GO:0018105 peptidyl-serine phosphorylation
GO:0030154 cell differentiation
GO:0031175 neuron projection development
GO:0032007 negative regulation of TOR signaling
GO:0032436 positive regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0032886 regulation of microtubule-based process
GO:0035372 protein localization to microtubule
GO:0035556 intracellular signal transduction
GO:0035729 cellular response to hepatocyte growth factor stimulus
GO:0036016 cellular response to interleukin-3
GO:0042752 regulation of circadian rhythm
GO:0042981 regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0043491 phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0045444 fat cell differentiation
GO:0045719 negative regulation of glycogen biosynthetic process
GO:0045724 positive regulation of cilium assembly
GO:0045773 positive regulation of axon extension
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0046825 regulation of protein export from nucleus
GO:0046827 positive regulation of protein export from nucleus
GO:0048511 rhythmic process
GO:0048675 axon extension
GO:0048863 stem cell differentiation
GO:0051093 negative regulation of developmental process
GO:0051128 regulation of cellular component organization
GO:0060070 canonical Wnt signaling pathway
GO:0070059 intrinsic apoptotic signaling pathway in response to endoplasmic reticulum stress
GO:0070885 negative regulation of calcineurin-NFAT signaling cascade
GO:0071385 cellular response to glucocorticoid stimulus
GO:0090090 negative regulation of canonical Wnt signaling pathway
GO:0097191 extrinsic apoptotic signaling pathway
GO:0097192 extrinsic apoptotic signaling pathway in absence of ligand
GO:0141068 autosome genomic imprinting
GO:1900271 regulation of long-term synaptic potentiation
GO:1901030 positive regulation of mitochondrial outer membrane permeabilization involved in apoptotic signaling pathway
GO:1902042 negative regulation of extrinsic apoptotic signaling pathway via death domain receptors
GO:1903566 positive regulation of protein localization to cilium
GO:1904780 negative regulation of protein localization to centrosome
GO:2000727 positive regulation of cardiac muscle cell differentiation
GO:2000738 positive regulation of stem cell differentiation
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0014069 postsynaptic density
GO:0016020 membrane
GO:0030426 growth cone
GO:0030877 beta-catenin destruction complex
GO:0043025 neuronal cell body
GO:0043198 dendritic shaft
GO:0048471 perinuclear region of cytoplasm
GO:0072687 meiotic spindle
GO:0098978 glutamatergic synapse
GO:1990904 ribonucleoprotein complex
GO:1990909 Wnt signalosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4nu1, PDBe:4nu1, PDBj:4nu1
PDBsum4nu1
PubMed24642411
UniProtQ9WV60|GSK3B_MOUSE Glycogen synthase kinase-3 beta (Gene Name=Gsk3b)

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