Structure of PDB 5t5t Chain A Binding Site BS02

Receptor Information
>5t5t Chain A (length=369) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVV
GKIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKN
GRLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADF
GLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALL
CGTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRAT
IKDIREHEWFKQDLPKYLFPEAKWHLGIRSQSRPNDIMAEVCRAIKQLDY
EWKVVNPYYLRVRRKNPVTSTFSKMSLQLYQVDSRTYLLDFRSIDDERPG
SHTIEFFEMCANLIKILAQ
Ligand information
Ligand ID75O
InChIInChI=1S/C17H16ClN3O3/c1-21(2)15-5-4-9(16(20-15)24-3)10-6-11-12(17(22)23)8-19-14(11)7-13(10)18/h4-8,19H,1-3H3,(H,22,23)
InChIKeyMJHBRTGGZYSCHJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2cc(c3cc(c1c(nc(cc1)N(C)C)OC)c(cc23)Cl)C(O)=O
OpenEye OEToolkits 2.0.5CN(C)c1ccc(c(n1)OC)c2cc3c(cc2Cl)[nH]cc3C(=O)O
CACTVS 3.385COc1nc(ccc1c2cc3c([nH]cc3C(O)=O)cc2Cl)N(C)C
FormulaC17 H16 Cl N3 O3
Name6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carboxylic acid
ChEMBLCHEMBL3986871
DrugBank
ZINC
PDB chain5t5t Chain B Residue 4000 [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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PDB5t5t Selective Activation of AMPK beta 1-Containing Isoforms Improves Kidney Function in a Rat Model of Diabetic Nephropathy.
Resolution3.46 Å
Binding residue
(original residue number in PDB)		V11 L18 K31 I46 D88
Binding residue
(residue number reindexed from 1)		V3 L10 K23 I38 D80
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D157 S176
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 S168
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau protein] kinase.
2.7.11.31: [hydroxymethylglutaryl-CoA reductase (NADPH)] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004679 AMP-activated protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5t5t, PDBe:5t5t, PDBj:5t5t
PDBsum5t5t
PubMed28289077
UniProtP54645|AAPK1_RAT 5'-AMP-activated protein kinase catalytic subunit alpha-1 (Gene Name=Prkaa1)

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