Structure of PDB 1svg Chain A Binding Site BS02

Receptor Information

>1svg 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 information

Ligand ID

I04

InChI

InChI=1S/C27H27FN4O5/c1-37-22-9-8-21(33)23(24(22)28)25(34)16-4-6-17(7-5-16)26(35)31-19-3-2-12-30-15-20(19)32-27(36)18-10-13-29-14-11-18/h4-11,13-14,19-20,30,33H,2-3,12,15H2,1H3,(H,31,35)(H,32,36)/t19-,20-/m1/s1

InChIKey

KGSQEYHTCBVKAX-WOJBJXKFSA-N

SMILES

Software	SMILES
CACTVS 3.341	COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3NC(=O)c4ccncc4
OpenEye OEToolkits 1.5.0	COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)NC3CCCNCC3NC(=O)c4ccncc4)O
ACDLabs 10.04	Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)C(=O)NC4CCCNCC4NC(=O)c3ccncc3
OpenEye OEToolkits 1.5.0	COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O
CACTVS 3.341	COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4

Formula

C27 H27 F N4 O5

Name

N-{(3R,4R)-4-[4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOYLAMINO]-AZEPAN-3-YL}ISONICOTINAMIDE

PDB chain

1svg Chain A 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	1svg Structure-based optimization of novel azepane derivatives as PKB inhibitors
Resolution	2.02 Å
Binding residue (original residue number in PDB)	G50 T51 G52 S53 F54 V57 A70 K72 L74 Q84 E91 E170 N171 L173 T183 D184 G186 F187
Binding residue (residue number reindexed from 1)	G41 T42 G43 S44 F45 V48 A61 K63 L65 Q75 E82 E161 N162 L164 T174 D175 G177 F178
Annotation score	1
Binding affinity	MOAD: ic50=2nM PDBbind-CN: -logKd/Ki=8.70,IC50=2nM BindingDB: IC50=2nM

Enzymatic activity

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.

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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Cellular Component

External links

PDB	RCSB:1svg, PDBe:1svg, PDBj:1svg
PDBsum	1svg
PubMed	14998327
UniProt	P00517\|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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