Structure of PDB 8hlt Chain A Binding Site BS01

Receptor Information
>8hlt Chain A (length=385) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPMTPEQAMKQYMQKLTAFEHHEIFSYPEIYFLGLNAKKRQGMTGGPNN
GGYDDDQGSYVQVPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVAL
KMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMT
FELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLK
PENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYG
MPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASK
RAKNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNAL
KGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWL
Ligand information
Ligand IDXSE
InChIInChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)
InChIKeyFXOGSEZDYASZGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCNCC5)F)ncs2
CACTVS 3.385Fc1cnc(Nc2ccc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
FormulaC21 H18 F N7 O S
Name(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
ChEMBLCHEMBL5315629
DrugBank
ZINC
PDB chain8hlt Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hlt Discovery of Potent DYRK2 Inhibitors with High Selectivity, Great Solubility, and Excellent Safety Properties for the Treatment of Prostate Cancer.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I155 V163 A176 E229 L230 L231 S232 M233 N234 E237 L282
Binding residue
(residue number reindexed from 1)		I78 V86 A99 E152 L153 L154 S155 M156 N157 E160 L205
Annotation score1
Enzymatic activity
Enzyme Commision number 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8hlt, PDBe:8hlt, PDBj:8hlt
PDBsum8hlt
PubMed36800260
UniProtQ92630|DYRK2_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 2 (Gene Name=DYRK2)

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