Structure of PDB 7f11 Chain B Binding Site BS01

Receptor Information
>7f11 Chain B (length=136) Species: 340412 (Aspergillus novofumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPAPAEVQAATLEKFIQGWAGWTPDGFLANWSEDCTQKTLPFSSGVPLRT
RADTEKLFPVLMSLMSNFTLDIHNVVHDAPQGKAVIYALTKADTPFGPYR
NEHAIFLWFNEIGDRVQKIEEMFDAVVIQEFLPKLD
Ligand information
Ligand ID0ER
InChIInChI=1S/C16H14O7/c1-7-6-10(19)12(13(14(7)20)16(22)23-2)15(21)11-8(17)4-3-5-9(11)18/h3-6,17-20H,1-2H3
InChIKeyRHLYWFLKBXEUTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1O)C(=O)OC)C(=O)c2c(cccc2O)O)O
CACTVS 3.385COC(=O)c1c(O)c(C)cc(O)c1C(=O)c2c(O)cccc2O
FormulaC16 H14 O7
Namemethyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate
ChEMBL
DrugBank
ZINC
PDB chain7f11 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f11 Structural Basis for Isomerization Reactions in Fungal Tetrahydroxanthone Biosynthesis and Diversification.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W19 W22 F58 L61 M62 Y99 E121 F123
Binding residue
(residue number reindexed from 1)		W19 W22 F58 L61 M62 Y99 E121 F123
Annotation score1
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:7f11, PDBe:7f11, PDBj:7f11
PDBsum7f11
PubMed34180120
UniProtA0A2I1C3W8|NSRQ_ASPN1 Monooxygenase nsrQ (Gene Name=nsrQ)

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