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BioLiP

Structure of PDB 5a4t Chain C Binding Site BS01

Receptor Information
>5a4t Chain C (length=333) 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
LDQAPKARKFFWNLKKREYKPPGTRKLHNILGVETGGPGGRRAGESGHTV
ADYLKFKDLILRMLDYDPKTRIQPYYALQHSFF
Ligand information
Ligand IDAJG
InChIInChI=1S/C10H7N3OS/c1-6(14)12-10-13-8-3-2-7(5-11)4-9(8)15-10/h2-4H,1H3,(H,12,13,14)
InChIKeyJGSLDMQYARUFDJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CC(=O)N=C1Nc2ccc(cc2S1)C#N
FormulaC10 H7 N3 O S
NameN-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE
ChEMBLCHEMBL4759909
DrugBank
ZINCZINC000584905485
PDB chain5a4t Chain C Residue 1481 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5a4t Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
Resolution2.15 Å
Binding residue
(original residue number in PDB)		A186 F238 M240 L241 S242 L294 V306
Binding residue
(residue number reindexed from 1)		A52 F104 M106 L107 S108 L160 V172
Annotation score1
Binding affinityMOAD: ic50=1.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D153 K155 N158 D173 S190
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:5a4t, PDBe:5a4t, PDBj:5a4t
PDBsum5a4t
PubMed27736065
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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