Structure of PDB 4dfu Chain B Binding Site BS01

Receptor Information
>4dfu Chain B (length=297) 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
KHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSIK
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)		S51 R52 T55 S85 T87 Y88 Q89
Binding residue
(residue number reindexed from 1)		S49 R50 T53 S83 T85 Y86 Q87
Annotation score4
Binding affinityMOAD: 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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