Structure of PDB 7a5n Chain B Binding Site BS01

Receptor Information
>7a5n Chain B (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWVAIKIIKN
KKAFLNQAQIEVRLLELMNKHEMKYYIVHLKRHFMFRNHLCLVFEMLSYN
LYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHCDLKPENIL
LCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGMPYDLAIDM
WSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILDQAPKARKF
FEKLPDGTWNLKEYKPPGTRKLHNILGVETGGPGGRRAGESGHTVADYLK
FKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand IDR05
InChIInChI=1S/C19H16F2N6/c1-10-26-18-17(12(8-24-18)11-5-6-23-16(22)7-11)19(27-10)25-9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3,(H2,22,23)(H2,24,25,26,27)
InChIKeyKYOPCGIPHGGWMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)NCc4c(cccc4F)F
CACTVS 3.385Cc1nc(NCc2c(F)cccc2F)c3c([nH]cc3c4ccnc(N)c4)n1
FormulaC19 H16 F2 N6
Name5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL5093650
DrugBank
ZINC
PDB chain7a5n Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7a5n Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I165 V173 K188 F238 E239 L241 V306 D307
Binding residue
(residue number reindexed from 1)		I23 V31 K46 F94 E95 L97 V162 D163
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D287 K289 N292 D307 S324
Catalytic site (residue number reindexed from 1) D143 K145 N148 D163 S180
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
View graph for
Biological Process
External links
PDB RCSB:7a5n, PDBe:7a5n, PDBj:7a5n
PDBsum7a5n
PubMed34143631
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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