Structure of PDB 8ie5 Chain A Binding Site BS01

Receptor Information
>8ie5 Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDFSLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNVPKPR
IKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWSIGVI
TYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFIRRLL
VKDPKKRMTIQDSLQHPWIKP
Ligand information
Ligand IDEZE
InChIInChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+
InChIKeyPDHAOJSHSJQANO-OWOJBTEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)O)/C=C/c2cc(cc(c2)O)O
CACTVS 3.385Oc1ccc(C=Cc2cc(O)cc(O)c2)c(O)c1
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)O)C=Cc2cc(cc(c2)O)O
FormulaC14 H12 O4
Nametrans-oxyresveratrol
ChEMBLCHEMBL43065
DrugBank
ZINCZINC000000899161
PDB chain8ie5 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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PDB8ie5 Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Resolution1.803 Å
Binding residue
(original residue number in PDB)		A40 K42 E64 I77 L93 E94 L95 V96 I160 D161 F162
Binding residue
(residue number reindexed from 1)		A39 K41 E63 I76 L92 E93 L94 V95 I154 D155 F156
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:8ie5, PDBe:8ie5, PDBj:8ie5
PDBsum8ie5
PubMed37171222
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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