Structure of PDB 4yll Chain A Binding Site BS01

Receptor Information
>4yll 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
ILDQAPKARKFFEKLPDGTWNLKKEYKPPGTRKLHNILGVETGGPGGRRA
GESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand ID4E3
InChIInChI=1S/C16H8BrIN2O2/c17-10-3-1-2-8-12-14(20-13(8)10)9-6-7(18)4-5-11(9)19-15(12)16(21)22/h1-6,20H,(H,21,22)
InChIKeyWYQPGNJIFZHADC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Br)cccc4c13
ACDLabs 12.01O=C(O)c1c3c(c2c(n1)ccc(c2)I)nc4c3cccc4Br
OpenEye OEToolkits 1.9.2c1cc2c3c(c4cc(ccc4nc3C(=O)O)I)[nH]c2c(c1)Br
FormulaC16 H8 Br I N2 O2
Name10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid
ChEMBLCHEMBL3589672
DrugBank
ZINCZINC000230506632
PDB chain4yll Chain A Residue 515 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yll 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		K167 F170 K188 F238 L241 L294 D307
Binding residue
(residue number reindexed from 1)		K34 F37 K55 F105 L108 L161 D174
Annotation score1
Binding affinityMOAD: ic50=0.12uM
PDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
BindingDB: IC50=120nM
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:4yll, PDBe:4yll, PDBj:4yll
PDBsum4yll
PubMed25730262
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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