BioLiP

Receptor Information

>4el9 Chain A (length=290) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EIAITHHVKEGHEKADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLYA
MKVLKKATLKVRDRVRDILVEVNHPFIVKLHYAFQTEGKLYLILDFLRGG
DLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLDE
EGHIKLTDFGLSKESEKKAYSFCGTVEYMAPEVVNRRGHTQSADWWSFGV
LMFEMLTGTLPFQGKDRKETMTMILKAKLGMPQFLSPEAQSLLRMLFKRN
PANRLGAGPDGVEEIKRHSFFSTIDWNKLYRREIHPPFKP

Ligand ID

AFE

InChI

InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1

InChIKey

SOSLMHZOJATCCP-AEIZVZFYSA-N

SMILES

Software	SMILES
CACTVS 3.370	C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O
ACDLabs 12.01	O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4
OpenEye OEToolkits 1.7.6	CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O
CACTVS 3.370	C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O

Formula

C21 H20 O10

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside;
afzelin;
kaempherol 3-O-alpha-rhamnoside

PDB chain

4el9 Chain A Residue 400 [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	4el9 Insights into the Inhibition of the p90 Ribosomal S6 Kinase (RSK) by the Flavonol Glycoside SL0101 from the 1.5 A Crystal Structure of the N-Terminal Domain of RSK2 with Bound Inhibitor.
Resolution	1.55 Å
Binding residue (original residue number in PDB)	F79 K100 V131 L147 D148 L155 E197 L200 L214
Binding residue (residue number reindexed from 1)	F31 K52 V78 L94 D95 L102 E144 L147 L161
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.36,IC50=4.37uM

Catalytic site (original residue number in PDB)	D193 K195 E197 N198 D211 T231
Catalytic site (residue number reindexed from 1)	D140 K142 E144 N145 D158 T175
Enzyme Commision number	2.7.11.1: non-specific serine/threonine protein kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004674	protein serine/threonine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:4el9, PDBe:4el9, PDBj:4el9
PDBsum	4el9
PubMed	22846040
UniProt	P18654\|KS6A3_MOUSE Ribosomal protein S6 kinase alpha-3 (Gene Name=Rps6ka3)

[Back to BioLiP]

Structure of PDB 4el9 Chain A Binding Site BS01