Structure of PDB 6net Chain B Binding Site BS01

Receptor Information
>6net Chain B (length=428) Species: 441959 (Talaromyces stipitatus ATCC 10500) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPLSVGIVGGGIIGVILAAGLVRRGIDVKVFEQARGFREAGMAFTANAVR
CMEMLDPAIVWALRSSGAVPQAEARDYLRWVDGYHESSKRLYQLDAGIRG
FEACRRDQFLEALVKVLPEGIVECQKRLQKIHEKNETEKVTLEFADGTFA
HVDCVIGADGIRSRVRQHLFGEDSPYSHPHYSHKFAFRGLITMENAISAL
GEDKARTLNMHVGPNAHLIHYPVANETMVNIAAFVSDPEEWPKLSLVGPA
TREEAMGYFANWNPGLRAVLGFMPENIDRWAMFDTYDYPAPFFSRGKICL
VGDAAHAAVPHHGAGACIGIEDALCATVLLAEVFVSTRGKSSIVRNRAIA
AAFGSFNAVRRVRAQWFVDSSRRVCDLYQQPEWADPQKRIKAENCFEEIK
DRSHKIWHFDYNSMLQEAIEKYRHNMGS
Ligand information
Ligand IDKJY
InChIInChI=1S/C9H10O3/c1-5-3-8(11)6(2)9(12)7(5)4-10/h3-4,11-12H,1-2H3
InChIKeyXOAAGSCMGLMPKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1C=O)O)C)O
ACDLabs 12.01Cc1cc(c(c(O)c1C=O)C)O
CACTVS 3.385Cc1cc(O)c(C)c(O)c1C=O
FormulaC9 H10 O3
Name2,4-dihydroxy-3,6-dimethylbenzaldehyde
ChEMBLCHEMBL448641
DrugBank
ZINCZINC000013484856
PDB chain6net Chain B Residue 2201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6net Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		I237 H330 H331 G332
Binding residue
(residue number reindexed from 1)		I219 H311 H312 G313
Annotation score1
Binding affinityMOAD: Kd=21uM
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0071949 FAD binding
Biological Process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6net, PDBe:6net, PDBj:6net
PDBsum6net
PubMed31346489
UniProtB8M9J8|TROPB_TALSN FAD-dependent monooxygenase tropB (Gene Name=tropB)

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