Structure of PDB 6ej4 Chain D Binding Site BS01

Receptor Information
>6ej4 Chain D (length=331) 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
ILDQAPKARKFFEKLPDGTWNLKKYKPPGTRKLHNILGVETGGPGGTVAD
YLKFKDLILRMLDYDPKTRIQPYYALQHSFF
Ligand information
Ligand IDB7W
InChIInChI=1S/C18H14N4/c19-15-5-1-3-12(7-15)14-8-16-17(11-22-18(16)21-10-14)13-4-2-6-20-9-13/h1-11H,19H2,(H,21,22)
InChIKeyYWOJRGRRNWQSOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N)c2cc3c(c[nH]c3nc2)c4cccnc4
FormulaC18 H14 N4
Name3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
ChEMBLCHEMBL2152265
DrugBank
ZINCZINC000095573598
PDB chain6ej4 Chain D Residue 501 [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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PDB6ej4 Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		I165 V173 A186 K188 M240 L241 S242 L294 V306
Binding residue
(residue number reindexed from 1)		I32 V40 A53 K55 M107 L108 S109 L161 V173
Annotation score1
Binding affinityBindingDB: IC50=329nM,Ki=158nM
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
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Biological Process
External links
PDB RCSB:6ej4, PDBe:6ej4, PDBj:6ej4
PDBsum6ej4
PubMed30095246
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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