Structure of PDB 8t2h Chain B Binding Site BS01

Receptor Information
>8t2h Chain B (length=342) 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
LDQAPKARKFFEKLPDGTWNLKKTEYKPPGTRKLHNILGVETGGPGGRRA
GESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFKK
Ligand information
Ligand IDXIR
InChIInChI=1S/C23H24FN7/c1-15-27-20-5-4-19(16-7-8-26-22(25)13-16)28-23(20)31(15)17-3-6-21(18(24)14-17)30-11-9-29(2)10-12-30/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26)
InChIKeyHGZWGWAZKLVNRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CN1CCN(CC1)c1ccc(cc1F)n1c2nc(ccc2nc1C)c1ccnc(N)c1
OpenEye OEToolkits 2.0.7Cc1nc2ccc(nc2n1c3ccc(c(c3)F)N4CCN(CC4)C)c5ccnc(c5)N
CACTVS 3.385CN1CCN(CC1)c2ccc(cc2F)n3c(C)nc4ccc(nc34)c5ccnc(N)c5
FormulaC23 H24 F N7
Name(4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain8t2h Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8t2h Discovery of DYR684, a Potent, Selective, Metabolically Stable, DYRK1A/B PROTAC utilizing a Novel Cereblon Molecular Glue
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I165 G166 V173 A186 K188 F238 L241 S242 D247 L294 V306 D307
Binding residue
(residue number reindexed from 1)		I31 G32 V39 A52 K54 F104 L107 S108 D113 L160 V172 D173
Annotation score1
Enzymatic activity
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:8t2h, PDBe:8t2h, PDBj:8t2h
PDBsum8t2h
PubMed
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

[Back to BioLiP]