Structure of PDB 6qu2 Chain B Binding Site BS01

Receptor Information
>6qu2 Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQE
WVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNH
LCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSI
IHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVL
LGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAH
ILDQAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGG
PGGRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKKT
Ligand information
Ligand IDJHW
InChIInChI=1S/C17H12N4OS/c22-17-14-12(19-9-21(17)11-3-4-11)5-6-13-15(14)23-16(20-13)10-2-1-7-18-8-10/h1-2,5-9,11H,3-4H2
InChIKeyUZKITQOBTXEXSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1N(C=Nc2ccc3nc(sc3c12)c4cccnc4)C5CC5
OpenEye OEToolkits 2.0.7c1cc(cnc1)c2nc3ccc4c(c3s2)C(=O)N(C=N4)C5CC5
FormulaC17 H12 N4 O S
Name8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
ChEMBLCHEMBL4798624
DrugBank
ZINC
PDB chain6qu2 Chain B Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qu2 Crystal structure of DYRK1A complexed with FC162 inhibitor
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F170 K188 M240 L241 S242 L294 V306 D307
Binding residue
(residue number reindexed from 1)		F37 K55 M107 L108 S109 L161 V173 D174
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D154 K156 N159 D174 S191
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:6qu2, PDBe:6qu2, PDBj:6qu2
PDBsum6qu2
PubMed
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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