Structure of PDB 4dfu Chain A Binding Site BS03

Receptor Information
>4dfu Chain A (length=296) Species: 37734 (Enterococcus casseliflavus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYTFDQVEKAIEQLYPDFTINTIEISGEGNDCIAYEINRDFIFKFPKHSR
GSTNLFNEVNILKRIHNKLPLPIPEVVFTGMPSETYQMSFAGFTKIKGVP
LTPLLLNNLPKQSQNQAAKDLARFLSELHSINISGFKSNLVLDFREKINE
DNKKIKKLLSRELKGPQMKKVDDFYRDILENEIYFKYYPCLIHNDFSSDH
ILFDTEKNTICGIIDFGDAAISDPDNDFISLMEDDEEYGMEFVSKILNHY
KHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSI
Ligand information
Ligand IDQUE
InChIInChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKeyREFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
FormulaC15 H10 O7
Name3,5,7,3',4'-PENTAHYDROXYFLAVONE;
QUERCETIN
ChEMBLCHEMBL50
DrugBankDB04216
ZINCZINC000003869685
PDB chain4dfu Chain B Residue 401 [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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PDB4dfu A small molecule discrimination map of the antibiotic resistance kinome.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		R52 T55 T87 Y88 Q89
Binding residue
(residue number reindexed from 1)		R50 T53 T85 Y86 Q87
Annotation score4
Binding affinityMOAD: Ki=25.1uM
PDBbind-CN: -logKd/Ki=4.60,Ki=25.1uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4dfu, PDBe:4dfu, PDBj:4dfu
PDBsum4dfu
PubMed22195561
UniProtO68183

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