Structure of PDB 5n23 Chain A Binding Site BS02

Receptor Information
>5n23 Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRV
MLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLE
FSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYL
HSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAP
EIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRF
PSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQ
RKVEAPFIPKFSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand ID35R
InChIInChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
InChIKeyLOLPPWBBNUVNQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
OpenEye OEToolkits 1.7.6c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5
ACDLabs 12.01O=C(NC1CC1)Nc2cnnc2c3nc4cc(ccc4n3)CN5CCOCC5
FormulaC19 H23 N7 O2
Name1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea
ChEMBLCHEMBL495727
DrugBankDB05169
ZINCZINC000038995988
PDB chain5n23 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

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PDB5n23 Inhibitor induced structural effects involving Phe327 in AGC kinases
Resolution2.088 Å
Binding residue
(original residue number in PDB)		L49 G50 A70 E121 Y122 A123 G126 S130 L173 F327
Binding residue
(residue number reindexed from 1)		L42 G43 A63 E114 Y115 A116 G119 S123 L166 F314
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 N171 D184 T201
Catalytic site (residue number reindexed from 1) D159 K161 N164 D177 T194
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5n23, PDBe:5n23, PDBj:5n23
PDBsum5n23
PubMed
UniProtP17612|KAPCA_HUMAN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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