Structure of PDB 3v3v Chain A Binding Site BS02

Receptor Information
>3v3v Chain A (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKK
LSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYI
VMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSN
IVVKSDCTLKILDFGLARTAGTSPEVVTRYYRAPEVILGMGYKENVDIWS
VGCIMGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYV
ENRPKYAGYSFEKLFPDVLFPADSEHLKASQARDLLSKMLVIDASKRISV
DEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMD
L
Ligand information
Ligand IDMYU
InChIInChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
InChIKeyZVOLCUVKHLEPEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O)O)O)O2)O)O)O
CACTVS 3.341Oc1ccc(cc1O)C2=C(O)C(=O)c3c(O)c(O)c(O)cc3O2
ACDLabs 10.04O=C1c3c(O)c(O)c(O)cc3OC(=C1O)c2ccc(O)c(O)c2
FormulaC15 H10 O8
Name3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN-4-ONE;
2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-BENZOPYRAN-4-ONE;
2-(3,4-DIHYDROXYPHENYL)-4H-CHROMENE-3,5,6,7-TETRAOL;
QUERCETAGETIN
ChEMBLCHEMBL413552
DrugBank
ZINCZINC000005784821
PDB chain3v3v Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v3v Structural and Functional Analysis of the Natural JNK1 Inhibitor Quercetagetin.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K55 E73 M108 L110 M111 A113 V158 L168 D169
Binding residue
(residue number reindexed from 1)		K49 E67 M102 L104 M105 A107 V152 L162 D163
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.34,IC50=4.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D145 K147 N150 D163 T178
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP 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:3v3v, PDBe:3v3v, PDBj:3v3v
PDBsum3v3v
PubMed23142567
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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