Structure of PDB 3anq Chain A Binding Site BS01

Receptor Information
>3anq Chain A (length=343) 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
ILDQAPKARKFFEKLPDGTWNLKKREYKPPGTRKLHNILGVETGGPGGRR
AGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand IDEHB
InChIInChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3/b12-6-
InChIKeyGCSZJMUFYOAHFY-SDQBBNPISA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCN1C(Sc2ccc(O)cc12)=CC(C)=O
OpenEye OEToolkits 1.7.0CCN1c2cc(ccc2SC1=CC(=O)C)O
ACDLabs 12.01O=C(\C=C2/Sc1ccc(O)cc1N2CC)C
OpenEye OEToolkits 1.7.0CCN\1c2cc(ccc2S/C1=C\C(=O)C)O
CACTVS 3.370CCN1\C(Sc2ccc(O)cc12)=C\C(C)=O
FormulaC12 H13 N O2 S
Name(1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one
ChEMBLCHEMBL1232500
DrugBank
ZINCZINC000058626729
PDB chain3anq Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3anq Development of a novel selective inhibitor of the Down syndrome-related kinase Dyrk1A
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F170 A186 K188 F238 L241 D307
Binding residue
(residue number reindexed from 1)		F37 A53 K55 F105 L108 D174
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.74,Ki=0.18uM
BindingDB: IC50=240nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3anq, PDBe:3anq, PDBj:3anq
PDBsum3anq
PubMed20981014
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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