Structure of PDB 7ajy Chain A Binding Site BS01

Receptor Information
>7ajy Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKN
KKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNHLCLVFEMLS
YNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPEN
ILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAI
DMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKAR
KFFEKLPDGTWNLKKTKEYKPPGTRKLHNILGVETGGPGGRRAGESGHTV
ADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand IDRKZ
InChIInChI=1S/C21H22N6O/c1-13(28-16-6-4-3-5-7-16)12-27-14(2)24-18-9-8-17(25-21(18)27)15-10-19(22)26-20(23)11-15/h3-11,13H,12H2,1-2H3,(H4,22,23,26)/t13-/m1/s1
InChIKeyPUGXENIKUPHCAF-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1CC(C)Oc3ccccc3)c4cc(nc(c4)N)N
CACTVS 3.385C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccc4
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1C[C@@H](C)Oc3ccccc3)c4cc(nc(c4)N)N
CACTVS 3.385C[C@H](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccc4
FormulaC21 H22 N6 O
Name4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
ChEMBLCHEMBL4575900
DrugBank
ZINC
PDB chain7ajy Chain A 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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PDB7ajy Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F170 A186 K188 F238 L241 L294 V306 D307
Binding residue
(residue number reindexed from 1)		F28 A44 K46 F96 L99 L152 V164 D165
Annotation score1
Binding affinityBindingDB: IC50=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D145 K147 N150 D165 S182
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:7ajy, PDBe:7ajy, PDBj:7ajy
PDBsum7ajy
PubMed33975430
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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