Structure of PDB 5ezv Chain C Binding Site BS02

Receptor Information
>5ezv Chain C (length=441) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVKIGHYVLGDTLGVGTFGKVKIGEHQLTGHKVAVKILNRQKIRSLDVV
GKIKREIQNLKLFRHPHIIKLYQVISTPTDFFMVMEYVSGGELFDYICKH
GRVEEMEARRLFQQILSAVDYCHRHMVVHRDLKPENVLLDAHMNAKIADF
GLSNMMSDGEFLRTSCGSPNYAAPEVISGRLYAGPEVDIWSCGVILYALL
CGTLPFDDEHVPTLFKKIRGGVFYIPEYLNRSVATLLMHMLQVDPLKRAT
IKDIREHEWFKQDLPSYLFPEDPSYDANVIDDEAVKEVCEKFECTESEVM
NSLYSGDPQLAVAYHLIIDNRRIMNQASEFYLASSRPHPERVKAKWHLGI
RSQSKPYDIMAEVYRAMKQLDFEWKVVNAYHLRVRRKNPVTGNYVKMSLQ
LYLVDNRSYLLDFKSIDDEPRLGSHTMDFFEMCASLITTLA
Ligand information
Ligand IDC1V
InChIInChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
InChIKeyCTESJDQKVOEUOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccccc1c2ccc(cc2)c3csc4NC(=O)C(=C(O)c34)C#N
ACDLabs 12.01N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)c2ccc(cc2)c3csc4c3C(=C(C(=O)N4)C#N)O)O
FormulaC20 H12 N2 O3 S
Name3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
ChEMBLCHEMBL512504
DrugBank
ZINCZINC000019862631
PDB chain5ezv Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ezv Structural basis of allosteric and synergistic activation of AMPK by furan-2-phosphonic derivative C2 binding.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		V11 L18 G19 K29 K31 I46 D88
Binding residue
(residue number reindexed from 1)		V3 L10 G11 K21 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:5ezv, PDBe:5ezv, PDBj:5ezv
PDBsum5ezv
PubMed26952388
UniProtP54646|AAPK2_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-2 (Gene Name=PRKAA2);
Q13131|AAPK1_HUMAN 5'-AMP-activated protein kinase catalytic subunit alpha-1 (Gene Name=PRKAA1)

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