Structure of PDB 5auu Chain A Binding Site BS01

Receptor Information
>5auu Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDFLAESLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVP
KPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSI
GVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIR
RLLVKDPKKRMTIQDSLQHPWIKP
Ligand information
Ligand IDLU2
InChIInChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
InChIKeyIQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O
ACDLabs 12.01O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cc(O)cc3O
FormulaC15 H10 O6
Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one;
Luteolin
ChEMBLCHEMBL151
DrugBankDB15584
ZINCZINC000018185774
PDB chain5auu Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5auu Structural Insight into the Interactions between Death-Associated Protein Kinase 1 and Natural Flavonoids.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A40 K42 E64 L68 I77 L93 E94 L95 V96 I160 D161 F162
Binding residue
(residue number reindexed from 1)		A39 K41 E63 L67 I76 L92 E93 L94 V95 I157 D158 F159
Annotation score1
Binding affinityMOAD: ic50=21uM
PDBbind-CN: -logKd/Ki=4.68,IC50=21uM
BindingDB: IC50=21000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D136 K138 E140 N141 D158 T177
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 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:5auu, PDBe:5auu, PDBj:5auu
PDBsum5auu
PubMed26322379
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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