Structure of PDB 6s1i Chain A Binding Site BS01

Receptor Information
>6s1i Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEW
VAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHL
CLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSII
HCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLL
GMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHI
LDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGP
GGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand IDKR8
InChIInChI=1S/C17H14N6/c1-22(13-6-3-2-4-7-13)17-18-11-9-15(21-17)14-12-20-23-16(14)8-5-10-19-23/h2-12H,1H3
InChIKeyXYEFJKRTJUALOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(c1ccccc1)c2nccc(n2)c3cnn4ncccc34
OpenEye OEToolkits 2.0.7CN(c1ccccc1)c2nccc(n2)c3cnn4c3cccn4
FormulaC17 H14 N6
Name~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
ChEMBLCHEMBL360866
DrugBank
ZINCZINC000013582565
PDB chain6s1i Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s1i Mining Public Domain Data to Develop Selective DYRK1A Inhibitors.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		I165 F170 A186 K188 F238 L241 S242 L294 V306 D307
Binding residue
(residue number reindexed from 1)		I31 F36 A52 K54 F104 L107 S108 L160 V172 D173
Annotation score1
Binding affinityBindingDB: IC50=186nM
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D153 K155 N158 D173 S190
Enzyme Commision number 2.7.11.23: [RNA-polymerase]-subunit kinase.
2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004712 protein serine/threonine/tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0046777 protein autophosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6s1i, PDBe:6s1i, PDBj:6s1i
PDBsum6s1i
PubMed32832032
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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