Structure of PDB 3e8c Chain B Binding Site BS02

Receptor Information
>3e8c Chain B (length=347) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGS
FGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFL
VKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLT
FEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPE
YLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSG
KVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWI
AIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDG96
InChIInChI=1S/C24H27N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5-7-9-15)27-17(10-11-24(2,3)32)20(18)28-23(31)21-22(26)30-34-29-21/h5-9,13,16,32H,4,12,14,25H2,1-3H3,(H2,26,30)/t16-/m1/s1
InChIKeyYFXZFROOGCONFB-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@@H](Cc4ccccc4)N
CACTVS 3.370CCn1c2cc(OC[CH](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N
CACTVS 3.370CCn1c2cc(OC[C@H](N)Cc3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N
OpenEye OEToolkits 1.7.0CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC(Cc4ccccc4)N
ACDLabs 12.01n1onc(N)c1c2nc4c(n2CC)cc(OCC(N)Cc3ccccc3)nc4C#CC(O)(C)C
FormulaC24 H27 N7 O3
Name4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
ChEMBLCHEMBL1098938
DrugBank
ZINCZINC000034285194
PDB chain3e8c Chain B Residue 351 [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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PDB3e8c Aminofurazans as potent inhibitors of AKT kinase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L49 G50 G52 F54 G55 R56 V57 K72 E91 L95 M120 E121 Y122 L173 T183 D184 F327
Binding residue
(residue number reindexed from 1)		L46 G47 G49 F51 G52 R53 V54 K69 E88 L92 M117 E118 Y119 L170 T180 D181 F324
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 E170 N171 D184 T201
Catalytic site (residue number reindexed from 1) D163 K165 E167 N168 D181 T198
Enzyme Commision number 2.7.11.11: cAMP-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004679 AMP-activated protein kinase activity
GO:0004691 cAMP-dependent protein kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0019904 protein domain specific binding
GO:0034237 protein kinase A regulatory subunit binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0001707 mesoderm formation
GO:0006468 protein phosphorylation
GO:0010737 protein kinase A signaling
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0034605 cellular response to heat
GO:1904262 negative regulation of TORC1 signaling
Cellular Component
GO:0001669 acrosomal vesicle
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005952 cAMP-dependent protein kinase complex
GO:0031594 neuromuscular junction
GO:0036126 sperm flagellum
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3e8c, PDBe:3e8c, PDBj:3e8c
PDBsum3e8c
PubMed19179070
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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