Structure of PDB 8ie8 Chain A Binding Site BS01

Receptor Information
>8ie8 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 IDP5O
InChIInChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
InChIKeyANNNBEZJTNCXHY-NSCUHMNNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)/C=C/c2cc(cc(c2)O)O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C=Cc2cc(cc(c2)O)O
CACTVS 3.385COc1cc(ccc1O)/C=C/c2cc(O)cc(O)c2
CACTVS 3.385COc1cc(ccc1O)C=Cc2cc(O)cc(O)c2
FormulaC15 H14 O4
Name5-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol
ChEMBLCHEMBL110370
DrugBank
ZINCZINC000013541228
PDB chain8ie8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ie8 Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L19 G20 S21 V27 A40 E94 L95 V96 E100 I160
Binding residue
(residue number reindexed from 1)		L18 G19 S20 V26 A39 E93 L94 V95 E99 I158
Annotation score1
Enzymatic activity
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:8ie8, PDBe:8ie8, PDBj:8ie8
PDBsum8ie8
PubMed37171222
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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