Structure of PDB 5kq5 Chain A Binding Site BS02

Receptor Information
>5kq5 Chain A (length=363) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVG
KIRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNG
RLDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFG
LSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLC
GTLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATI
KDIREHEWFKQDLPKYLFAKWHLGIRSQSRPNDIMAEVCRAIKQLDYEWK
VVNPYYLRVRRKNPVTSTFSKMSLQLYQVDSRTYLLDFRSIDPGSHTIEF
FEMCANLIKILAQ
Ligand information
Ligand ID6VT
InChIInChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
InChIKeyFHQXLWCFSUSXBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1c[nH]c2cc(Cl)c(cc12)c3ccc(cc3)C4(O)CCC4
OpenEye OEToolkits 2.0.5c1cc(ccc1c2cc3c(cc2Cl)[nH]cc3C(=O)O)C4(CCC4)O
FormulaC19 H16 Cl N O3
Name6-chloranyl-5-[4-(1-oxidanylcyclobutyl)phenyl]-1~{H}-indole-3-carboxylic acid
ChEMBLCHEMBL3891221
DrugBank
ZINCZINC000205126451
PDB chain5kq5 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kq5 Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
Resolution3.41 Å
Binding residue
(original residue number in PDB)		V11 L18 K29 K31 I46 D88
Binding residue
(residue number reindexed from 1)		V2 L9 K20 K22 I37 D79
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D157 S176
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 S167
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5kq5, PDBe:5kq5, PDBj:5kq5
PDBsum5kq5
PubMed27490827
UniProtP54645|AAPK1_RAT 5'-AMP-activated protein kinase catalytic subunit alpha-1 (Gene Name=Prkaa1)

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