Structure of PDB 8ie7 Chain A Binding Site BS01

Receptor Information
>8ie7 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 ID3RL
InChIInChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
InChIKeyVLEUZFDZJKSGMX-ONEGZZNKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1cc(cc(OC)c1)\C=C\c2ccc(O)cc2)C
OpenEye OEToolkits 1.9.2COc1cc(cc(c1)OC)C=Cc2ccc(cc2)O
CACTVS 3.385COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1
CACTVS 3.385COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1
OpenEye OEToolkits 1.9.2COc1cc(cc(c1)OC)/C=C/c2ccc(cc2)O
FormulaC16 H16 O3
NamePterostilbene
ChEMBLCHEMBL83527
DrugBankDB17939
ZINCZINC000000899213
PDB chain8ie7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8ie7 Characterization of the molecular interactions between resveratrol derivatives and death-associated protein kinase 1.
Resolution1.849 Å
Binding residue
(original residue number in PDB)		S21 G22 A25 V27 A40 I77 E94 L95 V96 E100 E143 I160
Binding residue
(residue number reindexed from 1)		S20 G21 A24 V26 A39 I76 E93 L94 V95 E99 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ie7, PDBe:8ie7, PDBj:8ie7
PDBsum8ie7
PubMed37171222
UniProtP53355|DAPK1_HUMAN Death-associated protein kinase 1 (Gene Name=DAPK1)

[Back to BioLiP]