Structure of PDB 6e99 Chain A Binding Site BS02

Receptor Information
>6e99 Chain A (length=333) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGN
HYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLY
MVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDL
KPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNK
AVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKD
LLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPK
FKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDJ0G
InChIInChI=1S/C23H26N4O2/c1-16(18-4-3-5-20(14-18)29-2)27-23(28)21-7-6-19(15-22(21)26-13-10-24)17-8-11-25-12-9-17/h3-9,11-12,14-16,26H,10,13,24H2,1-2H3,(H,27,28)/t16-/m1/s1
InChIKeyDVHXGAIYRHHWGU-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3
OpenEye OEToolkits 2.0.6C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3
CACTVS 3.385COc1cccc(c1)[CH](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3
CACTVS 3.385COc1cccc(c1)[C@@H](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3
ACDLabs 12.01N(C(c2c(cc(c1ccncc1)cc2)NCCN)=O)C(c3cc(OC)ccc3)C
FormulaC23 H26 N4 O2
Name2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
ChEMBLCHEMBL4572198
DrugBank
ZINC
PDB chain6e99 Chain A Residue 601 [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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PDB6e99 Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		G53 F55 G56 V58 A71 K73 L75 E128 E171 L174 T184 D185
Binding residue
(residue number reindexed from 1)		G35 F37 G38 V40 A53 K55 L57 E110 E153 L156 T166 D167
Annotation score1
Binding affinityMOAD: ic50=1uM
PDBbind-CN: -logKd/Ki=6.00,IC50=1.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) D167 K169 N172 D185 T202
Catalytic site (residue number reindexed from 1) D149 K151 N154 D167 T184
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:6e99, PDBe:6e99, PDBj:6e99
PDBsum6e99
PubMed30384606
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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