Structure of PDB 6k0j Chain A Binding Site BS01

Receptor Information
>6k0j Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNNKRFHR
QAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYEL
IKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDAKPENILLKQQGR
SGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCI
LAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGY
PRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDF
LKQCLEWDPAVRMTPGQALRHPWLRAA
Ligand information
Ligand IDCQO
InChIInChI=1S/C18H20N2O2S/c1-21-12-4-6-16-14(10-12)18(23-9-3-8-19)15-11-13(22-2)5-7-17(15)20-16/h4-7,10-11H,3,8-9,19H2,1-2H3
InChIKeyZFOMCSNUEHMROO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCCCN
FormulaC18 H20 N2 O2 S
Name3-(2,7-dimethoxyacridin-9-yl)sulfanylpropan-1-amine
ChEMBLCHEMBL5095897
DrugBank
ZINCZINC000090609740
PDB chain6k0j Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6k0j Inhibition of dual-specificity tyrosine phosphorylation-regulated kinase 2 perturbs 26S proteasome-addicted neoplastic progression.
Resolution2.352 Å
Binding residue
(original residue number in PDB)		F233 V236 A249 L304 E352 L355 D368
Binding residue
(residue number reindexed from 1)		F22 V25 A38 L93 E141 L144 D157
Annotation score1
Binding affinityMOAD: ic50=13nM
PDBbind-CN: -logKd/Ki=7.89,IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D348 K350 N353 D368 S385
Catalytic site (residue number reindexed from 1) D137 K139 N142 D157 S174
Enzyme Commision number 2.7.12.1: dual-specificity 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:6k0j, PDBe:6k0j, PDBj:6k0j
PDBsum6k0j
PubMed31754034
UniProtQ92630|DYRK2_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 2 (Gene Name=DYRK2)

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