Structure of PDB 5flj Chain D Binding Site BS02

Receptor Information
>5flj Chain D (length=183) Species: 375060 (Streptomyces sp. FLA) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEYATRHRARSFIPPEPGKPYFIEKGLGDRAHLFGDLITIYAGGEQTENT
FNFFTCEGPKGEVIPAHSHADTYEVFYITQGAVRLFVEDLEGEQHEKLLT
PGDFGFVPKNCVHAYRMERHHSQVVGVAAGPGGTFERFFESLGTPAEELG
LPVRPFVPEPEKFRTVPEQYDVRFRPDHQWHTG
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 chain5flj Chain D Residue 301 [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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PDB5flj Quercetin 2,4-Dioxygenase Activates Dioxygen in a Side-on O2 -Ni Complex.
Resolution1.818 Å
Binding residue
(original residue number in PDB)		L35 F56 I66 H69 H71 E76 V77 F78 Y117 F140 F141
Binding residue
(residue number reindexed from 1)		L33 F54 I64 H67 H69 E74 V75 F76 Y115 F138 F139
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H69 H71 E76 H115
Catalytic site (residue number reindexed from 1) H67 H69 E74 H113
Enzyme Commision number 1.13.11.24: quercetin 2,3-dioxygenase.
External links