Structure of PDB 5auy Chain A Binding Site BS01

Receptor Information
>5auy 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 IDMRI
InChIInChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
InChIKeyYXOLAZRVSSWPPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
CACTVS 3.385Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
FormulaC15 H10 O7
Name2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one;
Morin
ChEMBLCHEMBL28626
DrugBankDB16770
ZINCZINC000003881558
PDB chain5auy Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5auy Structural Insight into the Interactions between Death-Associated Protein Kinase 1 and Natural Flavonoids.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A40 K42 E64 L93 E94 L95 V96 M146 I160 D161 F162
Binding residue
(residue number reindexed from 1)		A39 K41 E63 L92 E93 L94 V95 M144 I158 D159 F160
Annotation score1
Binding affinityMOAD: ic50=1.6uM
PDBbind-CN: -logKd/Ki=5.80,IC50=1.6uM
BindingDB: IC50=1600nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5auy, PDBe:5auy, PDBj:5auy
PDBsum5auy
PubMed26322379
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

[Back to BioLiP]