Structure of PDB 5auz Chain A Binding Site BS01

Receptor Information
>5auz 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 IDGEN
InChIInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChIKeyTZBJGXHYKVUXJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
ACDLabs 10.04O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
FormulaC15 H10 O5
NameGENISTEIN;
5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;
4',5,7-TRIHYDROXYISOFLAVONE;
PRUNETOL;
GENISTEOL
ChEMBLCHEMBL44
DrugBankDB01645
ZINCZINC000018825330
PDB chain5auz 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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PDB5auz Structural Insight into the Interactions between Death-Associated Protein Kinase 1 and Natural Flavonoids.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		V27 A40 K42 E94 L95 V96 I160 D161
Binding residue
(residue number reindexed from 1)		V26 A39 K41 E93 L94 V95 I157 D158
Annotation score1
Binding affinityMOAD: ic50=98uM
PDBbind-CN: -logKd/Ki=4.01,IC50=98uM
BindingDB: IC50=98000nM
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:5auz, PDBe:5auz, PDBj:5auz
PDBsum5auz
PubMed26322379
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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