Structure of PDB 2gnl Chain A Binding Site BS02

Receptor Information
>2gnl Chain A (length=340) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLV
KHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSF
KDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSL
DLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEII
LSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSH
FSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKV
EAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDH52
InChIInChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
InChIKeyAWDORCFLUJZUQS-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C
OpenEye OEToolkits 1.5.0Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C
CACTVS 3.341C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
CACTVS 3.341C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23
ACDLabs 10.04O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C
FormulaC16 H21 N3 O2 S
Name(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE
ChEMBLCHEMBL406821
DrugBankDB07876
ZINCZINC000000022706
PDB chain2gnl Chain A Residue 501 [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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PDB2gnl Structural analysis of protein kinase A mutants with Rho-kinase inhibitor specificity
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I49 T51 A70 E170 L173 A183 F327
Binding residue
(residue number reindexed from 1)		I39 T41 A60 E160 L163 A173 F317
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,IC50=58nM
BindingDB: IC50=394nM
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 E170 N171 D184 T201
Catalytic site (residue number reindexed from 1) D156 K158 E160 N161 D174 T191
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:2gnl, PDBe:2gnl, PDBj:2gnl
PDBsum2gnl
PubMed16699172
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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