Structure of PDB 8wkl Chain B Binding Site BS01

Receptor Information
>8wkl Chain B (length=302) Species: 4060 (Rauvolfia serpentina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEILIEAPSYAPNSFTFDSTNKGFYTSVQDGRVIKYEGPNSGFVDFAYAS
PYWNKAFCENSTDAEKRPLCGRTYDISYNLQNNQLYIVDCYYHLSVVGSE
GGHATQLATSVDGVPFKWLYAVTVDQRTGIVYFTDVSTLYDDRGVQQIMD
TSDKTGRLIKYDPSTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQI
VKYWLEGPKKGTAEVLVKIPNPGNIKRNADGHFWVSSSEELDGNMHGRVD
PKGIKFDEFGNILEVIPLPPPFAGEHFEQIQEHDGLLYIGTLFHGSVGIL
VY
Ligand information
Ligand IDF66
InChIInChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3
InChIKeyCPVSLHQIPGTMLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c2ccccc2[nH]1)CCN
CACTVS 3.385Cc1[nH]c2ccccc2c1CCN
FormulaC11 H14 N2
Name2-(2-methyl-1H-indol-3-yl)ethanamine;
2-Methyltryptamine
ChEMBLCHEMBL2358910
DrugBank
ZINCZINC000000140764
PDB chain8wkl Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wkl Proxy-approach in understanding the bisubstrate activity of strictosidine synthases.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		W149 H307 F308 E309
Binding residue
(residue number reindexed from 1)		W118 H276 F277 E278
Annotation score2
Enzymatic activity
Enzyme Commision number 4.3.3.2: Transferred entry: 3.5.99.13.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016844 strictosidine synthase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009820 alkaloid metabolic process
Cellular Component
GO:0005773 vacuole
GO:0012505 endomembrane system

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8wkl, PDBe:8wkl, PDBj:8wkl
PDBsum8wkl
PubMed38354931
UniProtP68175|STSY_RAUSE Strictosidine synthase (Gene Name=STR1)

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