Structure of PDB 3e8e Chain B Binding Site BS02

Receptor Information
>3e8e Chain B (length=339) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVK
HMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFK
DNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLD
LIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIIL
SKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHF
SSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVE
APFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDG98
InChIInChI=1S/C24H29N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,29-30,32H,4,11,13,25-26H2,1-3H3/t18-/m0/s1
InChIKeyLYSNCXJOXXQEIU-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4
OpenEye OEToolkits 1.7.6CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)OC(CCN)c4ccccc4
CACTVS 3.385CCn1c2cc(O[CH](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4
OpenEye OEToolkits 1.7.6CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4
ACDLabs 12.01OC(C#Cc3nc(OC(c1ccccc1)CCN)cc2n(c(nc23)C=4NONC=4N)CC)(C)C
FormulaC24 H29 N7 O3
Name4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
ChEMBL
DrugBank
ZINCZINC000263620726
PDB chain3e8e Chain B Residue 351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e8e Aminofurazans as potent inhibitors of AKT kinase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L49 G50 F54 G55 R56 V57 K72 E91 L95 M120 E121 L173 T183 D184 F327
Binding residue
(residue number reindexed from 1)		L38 G39 F43 G44 R45 V46 K61 E80 L84 M109 E110 L162 T172 D173 F316
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 N171 D184 T201
Catalytic site (residue number reindexed from 1) D155 K157 N160 D173 T190
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:3e8e, PDBe:3e8e, PDBj:3e8e
PDBsum3e8e
PubMed19179070
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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