Structure of PDB 5a54 Chain A Binding Site BS01

Receptor Information
>5a54 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 ID5PW
InChIInChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13)
InChIKeyXARDSBCDZPSYTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1sc2cc(ccc2n1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6CC(=O)Nc1nc2ccc(cc2s1)[N+](=O)[O-]
FormulaC9 H7 N3 O3 S
NameN-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
ChEMBLCHEMBL1213041
DrugBank
ZINCZINC000005495244
PDB chain5a54 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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PDB5a54 Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
Resolution2.63 Å
Binding residue
(original residue number in PDB)		I165 F238 L241 L294 V306
Binding residue
(residue number reindexed from 1)		I32 F105 L108 L161 V173
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.15,IC50=0.7uM
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:5a54, PDBe:5a54, PDBj:5a54
PDBsum5a54
PubMed27736065
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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