Structure of PDB 5a3x Chain A Binding Site BS01

Receptor Information
>5a3x 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
ILDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRR
AGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand IDQIV
InChIInChI=1S/C9H8N2O2S/c1-5(12)10-9-11-7-4-6(13)2-3-8(7)14-9/h2-4,13H,1H3,(H,10,11,12)
InChIKeyYOMAHEQEXVNJNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1nc2cc(ccc2s1)O
CACTVS 3.385CC(=O)Nc1sc2ccc(O)cc2n1
FormulaC9 H8 N2 O2 S
NameN-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide
ChEMBLCHEMBL4747967
DrugBank
ZINCZINC000584905666
PDB chain5a3x 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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PDB5a3x Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
Resolution2.26 Å
Binding residue
(original residue number in PDB)		F170 A186 K188 F238 L241 L294 D307
Binding residue
(residue number reindexed from 1)		F37 A53 K55 F105 L108 L161 D174
Annotation score1
Binding affinityMOAD: ic50=0.8uM
PDBbind-CN: -logKd/Ki=6.10,IC50=0.8uM
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:5a3x, PDBe:5a3x, PDBj:5a3x
PDBsum5a3x
PubMed27736065
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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