Structure of PDB 4dfu Chain A Binding Site BS02

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 A Residue 402 [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)		I44 K46 K97 I98 G100 P102 I216 D217
Binding residue
(residue number reindexed from 1)		I42 K44 K95 I96 G98 P100 I214 D215
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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