Structure of PDB 3zo4 Chain A Binding Site BS02

Receptor Information
>3zo4 Chain A (length=337) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHM
ETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDN
SNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLI
YRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSK
GYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSS
DLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAP
FIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDQWI
InChIInChI=1S/C20H24N6/c1-2-4-15(5-3-1)16-6-9-25-20(12-16)7-10-26(11-8-20)19-17-18(22-13-21-17)23-14-24-19/h1-5,13-14,16,25H,6-12H2,(H,21,22,23,24)/t16-/m1/s1
InChIKeyBBLBYIXSHRFYPM-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4
ACDLabs 12.01n5c1c(ncnc1N4CCC3(NCCC(c2ccccc2)C3)CC4)nc5
CACTVS 3.385C1C[C@H](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5
CACTVS 3.385C1C[CH](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4
FormulaC20 H24 N6
Name6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
ChEMBL
DrugBank
ZINCZINC000095920828
PDB chain3zo4 Chain A Residue 1352 [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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PDB3zo4 Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		T51 G52 G55 R56 A70 K72 M120 V123 E127 L173 T183 D184 F327
Binding residue
(residue number reindexed from 1)		T38 G39 G42 R43 A57 K59 M107 V110 E114 L160 T170 D171 F314
Annotation score1
Binding affinityMOAD: ic50=149nM
PDBbind-CN: -logKd/Ki=6.83,IC50=149nM
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 E170 N171 D184 T201
Catalytic site (residue number reindexed from 1) D153 K155 E157 N158 D171 T188
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:3zo4, PDBe:3zo4, PDBj:3zo4
PDBsum3zo4
PubMed23920481
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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