Structure of PDB 3dnd Chain A Binding Site BS02

Receptor Information
>3dnd Chain A (length=336) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHME
TGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNS
NLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIY
RDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKG
YNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSD
LKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPF
IPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDLL2
InChIInChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)
InChIKeyFJIMLXBJUVLMMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1cc(sc1N)Cc2ccccc2
CACTVS 3.341Nc1sc(Cc2ccccc2)cn1
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2cnc(s2)N
FormulaC10 H10 N2 S
Name5-benzyl-1,3-thiazol-2-amine;
5-Benzyl-thiazol-2-ylmaine
ChEMBLCHEMBL1234033
DrugBankDB08114
ZINCZINC000000063264
PDB chain3dnd 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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PDB3dnd Crystallography-independent determination of ligand binding modes
Resolution2.26 Å
Binding residue
(original residue number in PDB)		L49 A70 E127 E170 L173 T183 F327
Binding residue
(residue number reindexed from 1)		L35 A56 E113 E156 L159 T169 F313
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.80,Ki=16uM
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 E170 N171 D184 T201
Catalytic site (residue number reindexed from 1) D152 K154 E156 N157 D170 T187
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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Cellular Component
External links
PDB RCSB:3dnd, PDBe:3dnd, PDBj:3dnd
PDBsum3dnd
PubMed18767090
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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