Structure of PDB 6m8d Chain A Binding Site BS01

Receptor Information
>6m8d 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 IDJ8D
InChIInChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
InChIKeyMBNGWHIJMBWFHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O
ACDLabs 12.01COc1c(O)cc(cc1)C=3Oc2cc(O)cc(c2C(C=3)=O)O
CACTVS 3.385COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2
FormulaC16 H12 O6
Name5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one;
diosmetin
ChEMBLCHEMBL90568
DrugBankDB11259
ZINCZINC000005733652
PDB chain6m8d 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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PDB6m8d 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 V133 I142 L254 I384
Binding residue
(residue number reindexed from 1)		I1 K11 P47 E67 D68 V69 I78 L190 I206
Annotation score1
Binding affinityMOAD: ic50=7.2uM
PDBbind-CN: -logKd/Ki=5.14,IC50=7.2uM
BindingDB: IC50=7200nM
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:6m8d, PDBe:6m8d, PDBj:6m8d
PDBsum6m8d
PubMed30624931
UniProtQ8NFU5|IPMK_HUMAN Inositol polyphosphate multikinase (Gene Name=IPMK)

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