Structure of PDB 7m74 Chain A Binding Site BS01

Receptor Information
>7m74 Chain A (length=380) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKIGHYILGDTLGVGTFGKVKVGKHELTGHKVAVKILNRQKIRSLDVVGK
IRREIQNLKLFRHPHIIKLYQVISTPSDIFMVMEYVSGGELFDYICKNGR
LDEKESRRLFQQILSGVDYCHRHMVVHRDLKPENVLLDAHMNAKIADFGL
SNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSSGVILYALLCG
TLPFDDDHVPTLFKKICDGIFYTPQYLNPSVISLLKHMLQVDPMKRATIK
DIREHEWFKQDLPKYLFPEDPSKHQGVRKAKWHLGIRSQSRPNDIMAEVC
RAIKQLDYEWKVVNPYYLRVRRKNPVTSTYSKMSLQLYQVDSRTYLLDFR
SIDDELTPRPGSHTIEFFEMCANLIKILAQ
Ligand information
Ligand IDTAK
InChIInChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
InChIKeyXHBVYDAKJHETMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cnc3c(cnn3c2)c4ccncc4)OCCN5CCCCC5
CACTVS 3.341C1CCN(CC1)CCOc2ccc(cc2)c3cnc4n(c3)ncc4c5ccncc5
ACDLabs 10.04O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5
FormulaC24 H25 N5 O
Name6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;
Dorsomorphin
ChEMBLCHEMBL478629
DrugBankDB08597
ZINCZINC000013829435
PDB chain7m74 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7m74 Structure of an AMPK complex in an inactive, ATP-bound state.
Resolution3.93 Å
Binding residue
(original residue number in PDB)		L24 V32 Y97 V98 L148
Binding residue
(residue number reindexed from 1)		L12 V20 Y85 V86 L136
Annotation score1
Enzymatic activity
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
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Biological Process
External links
PDB RCSB:7m74, PDBe:7m74, PDBj:7m74
PDBsum7m74
PubMed34437114
UniProtQ13131|AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (Gene Name=PRKAA1)

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