Structure of PDB 6e9l Chain A Binding Site BS02

Receptor Information
>6e9l Chain A (length=334) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETG
NHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNL
YMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRD
LKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYN
KAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLK
DLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIP
KFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDJ0P
InChIInChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24)
InChIKeyFWFHXPGGGOSSPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4
CACTVS 3.385O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4ccncc4
ACDLabs 12.01n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2)OCCO3)cc4
FormulaC21 H18 N2 O3
NameN-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
ChEMBLCHEMBL4522042
DrugBank
ZINC
PDB chain6e9l Chain A Residue 401 [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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PDB6e9l Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G53 S54 F55 G56 V58 A71 K73 V124 L174 T184 D185
Binding residue
(residue number reindexed from 1)		G36 S37 F38 G39 V41 A54 K56 V107 L157 T167 D168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.04,IC50=0.92uM
Enzymatic activity
Catalytic site (original residue number in PDB) D167 K169 N172 D185 T202
Catalytic site (residue number reindexed from 1) D150 K152 N155 D168 T185
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:6e9l, PDBe:6e9l, PDBj:6e9l
PDBsum6e9l
PubMed30384606
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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