Structure of PDB 8ak3 Chain A Binding Site BS01

Receptor Information
>8ak3 Chain A (length=294) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPYDIGDELGRGTQGITYHAVERSSGDNYAAKIMYGRPELRPFMLNELEM
MNTFNHKNLIRPYDAYDTDRSVTLIMELAAGGELVRDNLLRRDYYTERDI
AHYIRQTLWGLEHMHEMGVGHMGLTIKDLLISVVGGDIIKVSDFGLSRKI
NRHNLSTLDYGMPEFVSPEVVNKEGVNFSHDMWTVGLITYVLLGGHNPFL
GIDDRETLTKIREGRWDFKDEIWTHISDDGRDFISRLLLYSPEERMDVKT
ALKHPWFFMLDRPVYDHDYQIGTDRLRNYYDHFRDWYANASCKN
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 chain8ak3 Chain A Residue 3501 [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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PDB8ak3 PK1 from Drosophila obscurin is an inactive pseudokinase with scaffolding properties.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G3193 R3194 G3195 T3196 Q3197 G3198 T3200 A3213 K3215 M3259 E3260 A3262 E3266 K3310 L3313 D3326
Binding residue
(residue number reindexed from 1)		G10 R11 G12 T13 Q14 G15 T17 A30 K32 M76 E77 A79 E83 K127 L130 D143
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ak3, PDBe:8ak3, PDBj:8ak3
PDBsum8ak3
PubMed37121260
UniProtA8DYP0|OBSCN_DROME Obscurin (Gene Name=Unc-89)

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