BioLiP

Receptor Information

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

YNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQEWV
AIKIIKNKKAFLNQAQIEVRLLELMNKHDEMKYYIVHLKRHFMFRNHLCL
VFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELSIIHC
DLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEVLLGM
PYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPAHILD
QAPKARKFFEKLPDGTWNLKKTKDGKREYKPPGTRKLHNILGVETGGPGG
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 B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

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 L207 V222 F238 L241 S242 N244 N292 V306 D307 F308
Binding residue (residue number reindexed from 1)	I30 F35 A51 K53 E68 L72 V86 F102 L105 S106 N108 N156 V170 D171 F172
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)

[Back to BioLiP]

Structure of PDB 8c3q Chain B Binding Site BS01