Structure of PDB 5ztn Chain B Binding Site BS01

Receptor Information
>5ztn Chain B (length=397) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVDLGTENLYFQSMGKVKATPMTPEQAMKQYMQKLTAFEHHEIFSYPEIY
FLGLNAKKRQGMTGGPNNGGYDDDQGSYVQVPHDHVAYRYEVLKVIGKGS
FGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTM
NVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSI
LQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTY
IQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLA
CMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTVLNGGRSRRGKLRG
PPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLR
Ligand information
Ligand IDCUR
InChIInChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4-,16-13-
InChIKeyZIUSSTSXXLLKKK-JXTJPBKQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c(c2)OC)O)/O
CACTVS 3.385COc1cc(/C=C/C(O)=C/C(=O)\C=C/c2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 1.9.2COc1cc(ccc1O)C=CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O
CACTVS 3.385COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
ACDLabs 12.01O=C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2cc(OC)c(O)cc2
FormulaC21 H20 O6
Name(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;
Curcumin, enol form
ChEMBL
DrugBank
ZINCZINC000104896565
PDB chain5ztn Chain B 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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PDB5ztn Ancient drug curcumin impedes 26S proteasome activity by direct inhibition of dual-specificity tyrosine-regulated kinase 2.
Resolution2.496 Å
Binding residue
(original residue number in PDB)		F160 A176 K178 E193 I212 F228 L230 L231 S232 L282 I294 D295
Binding residue
(residue number reindexed from 1)		F101 A117 K119 E134 I153 F169 L171 L172 S173 L223 I235 D236
Annotation score1
Binding affinityMOAD: ic50=5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D275 K277 N280 D295 S312
Catalytic site (residue number reindexed from 1) D216 K218 N221 D236 S253
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:5ztn, PDBe:5ztn, PDBj:5ztn
PDBsum5ztn
PubMed29987021
UniProtQ92630|DYRK2_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 2 (Gene Name=DYRK2)

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