Structure of PDB 4gue Chain A Binding Site BS01

Receptor Information
>4gue Chain A (length=286) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEIAITHHVKEGHEKADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLY
AMKVLKKATLKVRDRVLVEVNHPFIVKLHYAFQTEGKLYLILDFLRGGDL
FTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLDEEG
HIKLTDFGLSKEKKAYSFCGTVEYMAPEVVNRRGHTQSADWWSFGVLMFE
MLTGTLPFQGKDRKETMTMILKAKLGMPQFLSPEAQSLLRMLFKRNPANR
LGAGPDGVEEIKRHSFFSTIDWNKLYRREIHPPFKP
Ligand information
Ligand IDQCT
InChIInChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
InChIKeyOXGUCUVFOIWWQJ-HQBVPOQASA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)O)O)O
ACDLabs 12.01O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)c(O)c4
OpenEye OEToolkits 1.7.6CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)O)O)O
CACTVS 3.370C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O
FormulaC21 H20 O11
Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside;
quercitrin
ChEMBLCHEMBL82242
DrugBank
ZINCZINC000004175638
PDB chain4gue Chain A Residue 401 [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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PDB4gue Identification of quercitrin as an inhibitor of the p90 S6 ribosomal kinase (RSK): structure of its complex with the N-terminal domain of RSK2 at 1.8 A resolution.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F79 K100 V131 L147 D148 L155 E197 L200 L214
Binding residue
(residue number reindexed from 1)		F32 K53 V76 L92 D93 L100 E142 L145 L159
Annotation score1
Binding affinityMOAD: Kd=5.8uM
PDBbind-CN: -logKd/Ki=5.24,Kd=5.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) D193 K195 E197 N198 D211 T231
Catalytic site (residue number reindexed from 1) D138 K140 E142 N143 D156 T171
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:4gue, PDBe:4gue, PDBj:4gue
PDBsum4gue
PubMed23385462
UniProtP18654|KS6A3_MOUSE Ribosomal protein S6 kinase alpha-3 (Gene Name=Rps6ka3)

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