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BioLiP

Structure of PDB 5av0 Chain A Binding Site BS01

Receptor Information
>5av0 Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDFLAEKSLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNV
PKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWS
IGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFI
RRLLVKDPKKRMTIQDSLQHPWIKP
Ligand information
Ligand ID47X
InChIInChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
InChIKeyDDKGKOOLFLYZDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1C2=COc3cc(ccc3C2=O)O)O)O
CACTVS 3.352Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3
FormulaC15 H10 O5
Name3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
ChEMBLCHEMBL13486
DrugBank
ZINCZINC000000391976
PDB chain5av0 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5av0 Structural Insight into the Interactions between Death-Associated Protein Kinase 1 and Natural Flavonoids.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V27 A40 E94 L95 E100 I160
Binding residue
(residue number reindexed from 1)		V26 A39 E93 L94 E99 I158
Annotation score1
Binding affinityMOAD: ic50=280uM
PDBbind-CN: -logKd/Ki=3.55,IC50=280uM
BindingDB: IC50=280000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D137 K139 E141 N142 D159 T178
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5av0, PDBe:5av0, PDBj:5av0
PDBsum5av0
PubMed26322379
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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