Structure of PDB 6m88 Chain A Binding Site BS01

Receptor Information
>6m88 Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYY
GIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQ
VSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRF
FHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSGGEV
EVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN
Ligand information
Ligand IDMYC
InChIInChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
InChIKeyIKMDFBPHZNJCSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1c3c(OC(=C1O)c2cc(O)c(O)c(O)c2)cc(O)cc3O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O
FormulaC15 H10 O8
Name3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE;
2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE;
3,3',4',5,5',7-HEXAHYDROXYFLAVONE;
MYRICETIN;
CANNABISCETIN
ChEMBLCHEMBL164
DrugBankDB02375
ZINCZINC000003874317
PDB chain6m88 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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PDB6m88 Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V73 P111 E131 D132 V133 I142 R182 L254 I384
Binding residue
(residue number reindexed from 1)		V9 P47 E67 D68 V69 I78 R118 L190 I205
Annotation score1
Binding affinityMOAD: ic50=1.1uM
PDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM
BindingDB: IC50=1100nM
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:6m88, PDBe:6m88, PDBj:6m88
PDBsum6m88
PubMed30624931
UniProtQ8NFU5|IPMK_HUMAN Inositol polyphosphate multikinase (Gene Name=IPMK)

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