Structure of PDB 3qal Chain E Binding Site BS02

Receptor Information

>3qal Chain E (length=341) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GNAASVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVML
VKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFS
FKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHS
LDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEI
ILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPS
HFSSDLKDLLRNLLQVDLTKAFGNLKNGVNDIKNHKWFATTDWIAIYQRK
VEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF

Ligand information

Ligand ID

ATP

InChI

InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

ZKHQWZAMYRWXGA-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O

Formula

C10 H16 N5 O13 P3

Name

ADENOSINE-5'-TRIPHOSPHATE

PDB chain

3qal Chain E Residue 351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3qal A conserved Glu-Arg salt bridge connects coevolved motifs that define the eukaryotic protein kinase fold.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	G50 G52 S53 F54 V57 A70 K72 M120 V123 E127 K168 L173 T183 D184 F327
Binding residue (residue number reindexed from 1)	G41 G43 S44 F45 V48 A61 K63 M111 V114 E118 K159 L164 T174 D175 F318
Annotation score	5

Enzymatic activity

Catalytic site (original residue number in PDB)	N171 D184
Catalytic site (residue number reindexed from 1)	N162 D175
Enzyme Commision number	2.7.11.11: cAMP-dependent protein kinase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
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:0004712	protein serine/threonine/tyrosine kinase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0019901	protein kinase binding
GO:0019904	protein domain specific binding
GO:0030145	manganese ion binding
GO:0031625	ubiquitin protein ligase binding
GO:0034237	protein kinase A regulatory subunit binding
GO:0106310	protein serine kinase activity

	Biological Process
GO:0000122	negative regulation of transcription by RNA polymerase II
GO:0001707	mesoderm formation
GO:0001843	neural tube closure
GO:0006397	mRNA processing
GO:0006468	protein phosphorylation
GO:0006611	protein export from nucleus
GO:0007189	adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0007193	adenylate cyclase-inhibiting G protein-coupled receptor signaling pathway
GO:0016310	phosphorylation
GO:0018105	peptidyl-serine phosphorylation
GO:0032024	positive regulation of insulin secretion
GO:0034605	cellular response to heat
GO:0045542	positive regulation of cholesterol biosynthetic process
GO:0045667	regulation of osteoblast differentiation
GO:0045722	positive regulation of gluconeogenesis
GO:0045879	negative regulation of smoothened signaling pathway
GO:0046827	positive regulation of protein export from nucleus
GO:0048240	sperm capacitation
GO:0050804	modulation of chemical synaptic transmission
GO:0051726	regulation of cell cycle
GO:0061136	regulation of proteasomal protein catabolic process
GO:0070417	cellular response to cold
GO:0070613	regulation of protein processing
GO:0071333	cellular response to glucose stimulus
GO:0071374	cellular response to parathyroid hormone stimulus
GO:0071377	cellular response to glucagon stimulus
GO:0099170	postsynaptic modulation of chemical synaptic transmission
GO:0141156	cAMP/PKA signal transduction
GO:1904262	negative regulation of TORC1 signaling
GO:1904539	negative regulation of glycolytic process through fructose-6-phosphate
GO:1990044	protein localization to lipid droplet
GO:2000810	regulation of bicellular tight junction assembly

	Cellular Component
GO:0001669	acrosomal vesicle
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005813	centrosome
GO:0005829	cytosol
GO:0005886	plasma membrane
GO:0005930	axoneme
GO:0005952	cAMP-dependent protein kinase complex
GO:0016607	nuclear speck
GO:0031410	cytoplasmic vesicle
GO:0031514	motile cilium
GO:0031594	neuromuscular junction
GO:0036126	sperm flagellum
GO:0044853	plasma membrane raft
GO:0048471	perinuclear region of cytoplasm
GO:0097546	ciliary base
GO:0098794	postsynapse
GO:0098978	glutamatergic synapse

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:3qal, PDBe:3qal, PDBj:3qal
PDBsum	3qal
PubMed	22138346
UniProt	P05132\|KAPCA_MOUSE cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=Prkaca)

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