Structure of PDB 8ie6 Chain A Binding Site BS01
Receptor Information
>8ie6 Chain A (length=275) Species:
9606
(Homo sapiens) [
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TVFRQENVDDYYDTGEELGSGQFAVVKKCREKSTGLQYAAKFIKKRRTKS
SRRGVSREDIEREVSILKEIQHPNVITLHEVYENKTDVILILELVAGGEL
FDFLAEKSLTEEEATEFLKQILNGVYYLHSLQIAHFDLKPENIMLLDRNV
PKPRIKIIDFGLAHKIDFGNEFKNIFGTPEFVAPEIVNYEPLGLEADMWS
IGVITYILLSGASPFLGDTKQETLANVSAVNYEFEDEYFSNTSALAKDFI
RRLLVKDPKKRMTIQDSLQHPWIKP
Ligand information
Ligand ID
8KZ
InChI
InChI=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+
InChIKey
KUWZXOMQXYWKBS-NSCUHMNNSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
COc1cc(cc(c1)O)/C=C/c2ccc(cc2)O
CACTVS 3.385
COc1cc(O)cc(C=Cc2ccc(O)cc2)c1
OpenEye OEToolkits 2.0.7
COc1cc(cc(c1)O)C=Cc2ccc(cc2)O
CACTVS 3.385
COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
Formula
C15 H14 O3
Name
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxy-phenol;
Pinostilbene
ChEMBL
CHEMBL498917
DrugBank
ZINC
ZINC000006483567
PDB chain
8ie6 Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
8ie6
Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Resolution
1.701 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 score
1
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:8ie6
,
PDBe:8ie6
,
PDBj:8ie6
PDBsum
8ie6
PubMed
37171222
UniProt
P53355
|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)
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