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Receptor Information

>3bwj Chain A (length=341) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVML
VKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFS
FKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHS
LDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEI
ILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPS
HFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRK
VEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF

Ligand ID

ARX

InChI

InChI=1S/C28H47N15O7/c29-21-17-23(39-12-38-21)43(13-40-17)26-19(46)18(45)20(50-26)25(49)35-9-3-1-2-8-16(44)41-15(7-5-11-37-28(33)34)24(48)42-14(22(30)47)6-4-10-36-27(31)32/h12-15,18-20,26,45-46H,1-11H2,(H2,30,47)(H,35,49)(H,41,44)(H,42,48)(H2,29,38,39)(H4,31,32,36)(H4,33,34,37)/t14-,15-,18+,19-,20+,26-/m1/s1

InChIKey

KFJBBCJEBVHMMY-KRNUZZCISA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.5	[H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01	O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCNC(=[N@H])N)CCCNC(=[N@H])N
CACTVS 3.385	NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(N)=O
CACTVS 3.385	NC(=N)NCCC[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(N)=O
OpenEye OEToolkits 1.7.5	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)O)O)N

Formula

C28 H47 N15 O7

Name

(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide;
ARC-1034

PDB chain

3bwj Chain A Residue 352 [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	3bwj Structural analysis of ARC-type inhibitor (ARC-1034) binding to protein kinase A catalytic subunit and rational design of bisubstrate analogue inhibitors of basophilic protein kinases.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	G136 R137 S139 G234 Y235
Binding residue (residue number reindexed from 1)	G127 R128 S130 G225 Y226
Annotation score	1
Binding affinity	MOAD: Kd=0.319uM PDBbind-CN: -logKd/Ki=6.50,Kd=0.319uM

Catalytic site (original residue number in PDB)	D166 K168 E170 N171 D184 T201
Catalytic site (residue number reindexed from 1)	D157 K159 E161 N162 D175 T192
Enzyme Commision number	2.7.11.11: cAMP-dependent protein kinase.

	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

PDB	RCSB:3bwj, PDBe:3bwj, PDBj:3bwj
PDBsum	3bwj
PubMed	19143565
UniProt	P00517\|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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Structure of PDB 3bwj Chain A Binding Site BS02