Structure of PDB 5a4q Chain A Binding Site BS01

Receptor Information
>5a4q Chain A (length=342) 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
ILDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRR
AGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK
Ligand information
Ligand IDY3L
InChIInChI=1S/C9H7ClN2OS/c1-5(13)11-9-12-7-3-2-6(10)4-8(7)14-9/h2-4H,1H3,(H,11,12,13)
InChIKeyBCQXILHHRAEBLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1nc2ccc(cc2s1)Cl
CACTVS 3.385CC(=O)Nc1sc2cc(Cl)ccc2n1
FormulaC9 H7 Cl N2 O S
NameN-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE
ChEMBLCHEMBL4556783
DrugBank
ZINCZINC000000568692
PDB chain5a4q Chain A Residue 1482 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a4q Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
Resolution2.37 Å
Binding residue
(original residue number in PDB)		I165 A186 F238 M240 L241 L294
Binding residue
(residue number reindexed from 1)		I32 A53 F105 M107 L108 L161
Annotation score1
Binding affinityMOAD: ic50=2.9uM
PDBbind-CN: -logKd/Ki=5.54,IC50=2.9uM
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:5a4q, PDBe:5a4q, PDBj:5a4q
PDBsum5a4q
PubMed27736065
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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