Structure of PDB 2uw5 Chain A Binding Site BS02

Receptor Information
>2uw5 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
TGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNS
NLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIY
RDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKG
YNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSD
LKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPF
IPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDGVN
InChIInChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1
InChIKeyHWVGILTYGZFGLR-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC[C@@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)Cl
ACDLabs 10.04Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)Cl
CACTVS 3.341NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
FormulaC17 H16 Cl N3
Name(2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE
ChEMBLCHEMBL227924
DrugBankDB07857
ZINCZINC000014960996
PDB chain2uw5 Chain A Residue 1351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2uw5 Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery
Resolution2.14 Å
Binding residue
(original residue number in PDB)		G50 T51 V57 A70 E121 Y122 E170 N171 M173 T183 D184
Binding residue
(residue number reindexed from 1)		G36 T37 V43 A56 E107 Y108 E156 N157 M159 T169 D170
Annotation score1
Binding affinityMOAD: ic50=34nM
PDBbind-CN: -logKd/Ki=7.51,IC50=31nM
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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Biological Process
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Cellular Component
External links
PDB RCSB:2uw5, PDBe:2uw5, PDBj:2uw5
PDBsum2uw5
PubMed17451234
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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