Structure of PDB 8ie6 Chain A Binding Site BS01

Receptor Information
>8ie6 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 ID8KZ
InChIInChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
InChIKeyKUWZXOMQXYWKBS-NSCUHMNNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(cc(c1)O)/C=C/c2ccc(cc2)O
CACTVS 3.385COc1cc(O)cc(C=Cc2ccc(O)cc2)c1
OpenEye OEToolkits 2.0.7COc1cc(cc(c1)O)C=Cc2ccc(cc2)O
CACTVS 3.385COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
FormulaC15 H14 O3
Name3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol;
Pinostilbene
ChEMBLCHEMBL498917
DrugBank
ZINCZINC000006483567
PDB chain8ie6 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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PDB8ie6 Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Resolution1.701 Å
Binding residue
(original residue number in PDB)
G20 S21 G22 V27 A40 I77 E94 L95 V96 E143 I160
Binding residue
(residue number reindexed from 1)
G19 S20 G21 V26 A39 I76 E93 L94 V95 E141 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:8ie6, PDBe:8ie6, PDBj:8ie6
PDBsum8ie6
PubMed37171222
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

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