Structure of PDB 5vhb Chain A Binding Site BS02

Receptor Information
>5vhb Chain A (length=328) 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
LLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPG
DTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand ID9CY
InChIInChI=1S/C21H20N2O2/c24-15-20(14-16-4-2-1-3-5-16)23-21(25)19-8-6-17(7-9-19)18-10-12-22-13-11-18/h1-13,20,24H,14-15H2,(H,23,25)/t20-/m0/s1
InChIKeyYVKVSKQNYIHXPX-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc3
ACDLabs 12.01n3ccc(c1ccc(cc1)C(=O)NC(Cc2ccccc2)CO)cc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(CO)NC(=O)c2ccc(cc2)c3ccncc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc(cc2)c3ccncc3
CACTVS 3.385OC[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccncc3
FormulaC21 H20 N2 O2
NameN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide
ChEMBLCHEMBL4467869
DrugBank
ZINCZINC000063298345
PDB chain5vhb Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vhb Design of Aminobenzothiazole Inhibitors of Rho Kinases 1 and 2 by Using Protein Kinase A as a Structure Surrogate.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		G53 G56 R57 V58 A71 K73 M121 Y123 V124 L174 T184 D185
Binding residue
(residue number reindexed from 1)		G35 G38 R39 V40 A53 K55 M103 Y105 V106 L156 T166 D167
Annotation score1
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:5vhb, PDBe:5vhb, PDBj:5vhb
PDBsum5vhb
PubMed29314498
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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