Structure of PDB 3kvw Chain A Binding Site BS01

Receptor Information
>3kvw Chain A (length=406) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSSGVDLGTENLYFQSMGKVKATPMTPEQAMKQYMQKLTAFEHHEIFSY
PEIYFLGLNAKKRQGMTGGPNNGGYDDDQGSYVQVPHDHVAYRYEVLKVI
GKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDK
DNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKF
AHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQR
VYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEG
DQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDVVLNGG
RSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQAL
RHPWLR
Ligand information
Ligand IDIRB
InChIInChI=1S/C17H10BrN3O4/c18-10-3-1-2-8-12(16(22)20-13(8)10)15-14(21-25)9-6-7(17(23)24)4-5-11(9)19-15/h1-6,19,25H,(H,20,22)(H,23,24)/b15-12-,21-14+
InChIKeyUHBJSHHMZNYBAE-HQMCVCOQSA-N
SMILES
SoftwareSMILES
CACTVS 3.352ON=C1C(Nc2ccc(cc12)C(O)=O)=C3C(=O)Nc4c(Br)cccc34
OpenEye OEToolkits 1.7.0c1cc\2c(c(c1)Br)NC(=O)/C2=C\3/C(=N/O)/c4cc(ccc4N3)C(=O)O
CACTVS 3.352O\N=C1\C(Nc2ccc(cc12)C(O)=O)=C3\C(=O)Nc4c(Br)cccc34
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)Br)NC(=O)C2=C3C(=NO)c4cc(ccc4N3)C(=O)O
FormulaC17 H10 Br N3 O4
Name(2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-1,1',2',3-tetrahydro-2,3'-biindole-5-carboxylic acid;
Indirubin-3'-monoxime derivative, (2Z,3E)-7'-bromo-3-(hydroxyimino)-2'-oxo-[2,3'-biindolinylidene]-5-carboxylic acid
ChEMBLCHEMBL1233659
DrugBank
ZINCZINC000101658932
PDB chain3kvw Chain A Residue 1 [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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PDB3kvw Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2) in complex with an indirubin ligand
Resolution2.28 Å
Binding residue
(original residue number in PDB)		I155 A176 K178 F228 L230 L231 S232 I294 D295
Binding residue
(residue number reindexed from 1)		I100 A121 K123 F173 L175 L176 S177 I239 D240
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,IC50=0.13uM
Enzymatic activity
Catalytic site (original residue number in PDB) D275 K277 N280 D295 S312
Catalytic site (residue number reindexed from 1) D220 K222 N225 D240 S257
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3kvw, PDBe:3kvw, PDBj:3kvw
PDBsum3kvw
PubMed
UniProtQ92630|DYRK2_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 2 (Gene Name=DYRK2)

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