Structure of PDB 6m8b Chain A Binding Site BS01

Receptor Information
>6m8b 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 IDKMP
InChIInChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
InChIKeyIYRMWMYZSQPJKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
CACTVS 3.341Oc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O
FormulaC15 H10 O6
Name3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE;
KAEMPHEROL
ChEMBLCHEMBL150
DrugBankDB01852
ZINCZINC000003869768
PDB chain6m8b Chain A Residue 501 [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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PDB6m8b Inhibition of Inositol Polyphosphate Kinases by Quercetin and Related Flavonoids: A Structure-Activity Analysis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I65 Q67 P111 E131 D132 V133 I142 L254 I384
Binding residue
(residue number reindexed from 1)		I1 Q3 P47 E67 D68 V69 I78 L190 I206
Annotation score1
Binding affinityMOAD: ic50=4.4uM
PDBbind-CN: -logKd/Ki=5.36,IC50=4.4uM
BindingDB: IC50=4400nM
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:6m8b, PDBe:6m8b, PDBj:6m8b
PDBsum6m8b
PubMed30624931
UniProtQ8NFU5|IPMK_HUMAN Inositol polyphosphate multikinase (Gene Name=IPMK)

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