Structure of PDB 7ejv Chain A Binding Site BS01

Receptor Information
>7ejv 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
RAKNFVSSKGYPRYCTVTTDGSVVLNGGRSRRGKLRGPPESREWGNALKG
CDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLRR
Ligand information
Ligand IDYK2
InChIInChI=1S/C25H27FN8OS/c1-4-33-9-11-34(12-10-33)23(35)17-6-8-21(27-14-17)30-24-28-15-18(26)22(31-24)16-5-7-19-20(13-16)36-25(29-19)32(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,28,30,31)
InChIKeyAWBAKFAKVVKANT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4ccc5nc(sc5c4)N(C)C)nc2
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)C(=O)c2ccc(nc2)Nc3ncc(c(n3)c4ccc5c(c4)sc(n5)N(C)C)F
FormulaC25 H27 F N8 O S
Name[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone
ChEMBL
DrugBank
ZINC
PDB chain7ejv 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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PDB7ejv Targeting dual-specificity tyrosine phosphorylation-regulated kinase 2 with a highly selective inhibitor for the treatment of prostate cancer.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I155 F160 V163 I212 F228 L230 L231 S232 E237 L282 I294
Binding residue
(residue number reindexed from 1)		I78 F83 V86 I135 F151 L153 L154 S155 E160 L205 I217
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:7ejv, PDBe:7ejv, PDBj:7ejv
PDBsum7ejv
PubMed35614066
UniProtQ92630|DYRK2_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 2 (Gene Name=DYRK2)

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