Structure of PDB 4z83 Chain E Binding Site BS03

Receptor Information
>4z83 Chain E (length=337) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHM
ETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDN
SNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLI
YRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSK
GYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSS
DLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAP
FIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand ID4L7
InChIInChI=1S/C17H14BrN3O2S/c18-15-4-3-14(24-15)16(22)12-7-19-6-11(12)9-1-2-10-13(5-9)20-8-21-17(10)23/h1-5,8,11-12,19H,6-7H2,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyZYTJGVHIDBAIRI-NEPJUHHUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1sc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.9.2c1cc2c(cc1C3CNCC3C(=O)c4ccc(s4)Br)N=CNC2=O
CACTVS 3.385Brc1sc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
ACDLabs 12.01C(=O)(C1C(CNC1)c3cc2N=CNC(=O)c2cc3)c4ccc(Br)s4
OpenEye OEToolkits 1.9.2c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O
FormulaC17 H14 Br N3 O2 S
Name7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
ChEMBL
DrugBank
ZINCZINC000263621371
PDB chain4z83 Chain E Residue 402 [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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PDB4z83 Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V15 F18 F100 L152 E155 Y306
Binding residue
(residue number reindexed from 1)		V2 F5 F87 L139 E142 Y293
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,Ki=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) N171 D184
Catalytic site (residue number reindexed from 1) N158 D171
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:4z83, PDBe:4z83, PDBj:4z83
PDBsum4z83
PubMed26578105
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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