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Receptor Information

>8c3q Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQE
WVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRNH
LCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSI
IHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVL
LGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAH
ILDQAPKARKFFEKLPDTWNLKKTKKREYKPPGTRKLHNILGVETGGPGG
RRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK

Ligand ID

RUT

InChI

InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

InChIKey

IKGXIBQEEMLURG-NVPNHPEKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O)O)O)O)O
CACTVS 3.341	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O)O)O)O)O
CACTVS 3.341	C[CH]1O[CH](OC[CH]2O[CH](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	O=C3C(OC1OC(C(O)C(O)C1O)COC2OC(C)C(O)C(O)C2O)=C(Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5

Formula

C27 H30 O16

Name

RUTIN;
2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE

PDB chain

8c3q 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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Structure summary

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PDB	8c3q Crystal structure of DYRK1A in complex with rutin
Resolution	2.32 Å
Binding residue (original residue number in PDB)	I165 F170 A186 K188 E203 V222 F238 L241 N244 N292 L294 V306 D307 F308
Binding residue (residue number reindexed from 1)	I32 F37 A53 K55 E70 V89 F105 L108 N111 N159 L161 V173 D174 F175
Annotation score	1

Enzyme Commision number

2.7.11.23: [RNA-polymerase]-subunit kinase.
2.7.12.1: dual-specificity kinase.

	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

PDB	RCSB:8c3q, PDBe:8c3q, PDBj:8c3q
PDBsum	8c3q
PubMed
UniProt	Q13627\|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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Structure of PDB 8c3q Chain A Binding Site BS01