Structure of PDB 6m8c Chain A Binding Site BS01

Receptor Information
>6m8c 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 IDIRH
InChIInChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChIKeyIZQSVPBOUDKVDZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(ccc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
ACDLabs 12.01COc1c(O)ccc(c1)C=3Oc2cc(O)cc(c2C(C=3O)=O)O
CACTVS 3.385COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
FormulaC16 H12 O7
Nameisorhamnetin;
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
ChEMBLCHEMBL379064
DrugBankDB16767
ZINCZINC000000517261
PDB chain6m8c 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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PDB6m8c 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 K75 P111 E131 D132 V133 I142 L254 I384
Binding residue
(residue number reindexed from 1)		I1 Q3 K11 P47 E67 D68 V69 I78 L190 I206
Annotation score1
Binding affinityMOAD: ic50=2.2uM
PDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM
BindingDB: IC50=2200nM
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:6m8c, PDBe:6m8c, PDBj:6m8c
PDBsum6m8c
PubMed30624931
UniProtQ8NFU5|IPMK_HUMAN Inositol polyphosphate multikinase (Gene Name=IPMK)

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