Structure of PDB 3zo2 Chain A Binding Site BS02

Receptor Information
>3zo2 Chain A (length=344) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGR
VMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKL
EFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEY
LHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLA
PEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVR
FPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIY
QRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand ID15I
InChIInChI=1S/C14H20N6/c1-2-14(8-15-5-1)3-6-20(7-4-14)13-11-12(17-9-16-11)18-10-19-13/h9-10,15H,1-8H2,(H,16,17,18,19)
InChIKeyZXMGQAIKNOIWHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCNC4)CC3
CACTVS 3.385C1CNCC2(C1)CCN(CC2)c3ncnc4[nH]cnc34
ACDLabs 12.01n4c1c(ncnc1N3CCC2(CCCNC2)CC3)nc4
FormulaC14 H20 N6
Name6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine
ChEMBLCHEMBL2420911
DrugBank
ZINCZINC000095920628
PDB chain3zo2 Chain A Residue 1351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zo2 Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L49 F54 V57 A70 V104 M120 E121 V123 E127 E170 N171 L173 T183 D184 F327
Binding residue
(residue number reindexed from 1)		L43 F48 V51 A64 V98 M114 E115 V117 E121 E164 N165 L167 T177 D178 F321
Annotation score1
Binding affinityMOAD: ic50=80nM
PDBbind-CN: -logKd/Ki=7.10,IC50=80nM
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 E170 N171 D184 T201
Catalytic site (residue number reindexed from 1) D160 K162 E164 N165 D178 T195
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:3zo2, PDBe:3zo2, PDBj:3zo2
PDBsum3zo2
PubMed23920481
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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