Structure of PDB 7oy6 Chain C Binding Site BS01

Receptor Information
>7oy6 Chain C (length=343) 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
LDQAPKARKFFEKLPDGTWNLKKTREYKPPGTRKLHNILGVETGGPGGRR
AGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand ID39I
InChIInChI=1S/C19H18N6S/c1-2-4-12(5-3-1)11-20-19-21-14-8-9-26-17(14)18(23-19)22-16-10-15(24-25-16)13-6-7-13/h1-5,8-10,13H,6-7,11H2,(H3,20,21,22,23,24,25)
InChIKeyTVUWQDLBEOZVOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CC1c2cc([nH]n2)Nc3nc(NCc4ccccc4)nc5ccsc35
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2nc3ccsc3c(n2)Nc4cc(n[nH]4)C5CC5
FormulaC19 H18 N6 S
Name~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL1997924
DrugBank
ZINCZINC000063539379
PDB chain7oy6 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7oy6 ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		G166 F170 V173 F238 L241 S242 V306
Binding residue
(residue number reindexed from 1)		G32 F36 V39 F104 L107 S108 V172
Annotation score1
Enzymatic activity
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:7oy6, PDBe:7oy6, PDBj:7oy6
PDBsum7oy6
PubMed34959172
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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