Structure of PDB 8sf8 Chain A Binding Site BS02

Receptor Information
>8sf8 Chain A (length=339) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVK
HMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFK
DNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLD
LIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIIL
SKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHF
SSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVE
APFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDZWG
InChIInChI=1S/C19H22N4O/c1-12(2)11-17(20)19(24)23-14-5-3-13(4-6-14)15-7-9-21-18-16(15)8-10-22-18/h3-10,12,17H,11,20H2,1-2H3,(H,21,22)(H,23,24)/t17-/m1/s1
InChIKeyDQDRFKODMABANK-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1ccc(cc1)c2ccnc3c2cc[nH]3)N
CACTVS 3.385CC(C)C[C@@H](N)C(=O)Nc1ccc(cc1)c2ccnc3[nH]ccc23
ACDLabs 12.01CC(C)CC(N)C(=O)Nc1ccc(cc1)c1ccnc2[NH]ccc12
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)Nc1ccc(cc1)c2ccnc3c2cc[nH]3)N
CACTVS 3.385CC(C)C[CH](N)C(=O)Nc1ccc(cc1)c2ccnc3[nH]ccc23
FormulaC19 H22 N4 O
NameN-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide
ChEMBL
DrugBank
ZINC
PDB chain8sf8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8sf8 Discovery and Characterization of Selective, First-in-Class Inhibitors of Citron Kinase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G51 F55 V58 A71 E122 Y123 V124 L174 T184 F328
Binding residue
(residue number reindexed from 1)		G39 F43 V46 A59 E110 Y111 V112 L162 T172 F316
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8sf8, PDBe:8sf8, PDBj:8sf8
PDBsum8sf8
PubMed38330278
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

[Back to BioLiP]