Structure of PDB 6m8e Chain A Binding Site BS01

Receptor Information
>6m8e Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYY
GIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQ
VSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRF
FHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSGGE
VEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN
Ligand information
Ligand IDJ8G
InChIInChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
InChIKeyJGUZGNYPMHHYRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(c2c(c1)OC(=C(C2=O)O)c3ccc(c(c3)O)O)O
ACDLabs 12.01c3c(c2C(C(=C(c1cc(c(O)cc1)O)Oc2cc3OC)O)=O)O
CACTVS 3.385COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
FormulaC16 H12 O7
Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one;
rhamnetin
ChEMBLCHEMBL312163
DrugBankDB16772
ZINCZINC000003875620
PDB chain6m8e 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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PDB6m8e Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I65 K75 P111 E131 D132 L254 I384 D385
Binding residue
(residue number reindexed from 1)		I1 K11 P47 E67 D68 L190 I206 D207
Annotation score1
Binding affinityMOAD: ic50=14uM
PDBbind-CN: -logKd/Ki=4.85,IC50=14uM
BindingDB: IC50=14000nM
Enzymatic activity
Enzyme Commision number 2.7.1.140: inositol-tetrakisphosphate 5-kinase.
2.7.1.151: inositol-polyphosphate multikinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0032958 inositol phosphate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6m8e, PDBe:6m8e, PDBj:6m8e
PDBsum6m8e
PubMed30624931
UniProtQ8NFU5|IPMK_HUMAN Inositol polyphosphate multikinase (Gene Name=IPMK)

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