Structure of PDB 6s5u Chain B Binding Site BS01

Receptor Information
>6s5u Chain B (length=300) Species: 157934 (Ophiorrhiza pumila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPEFFEFIEAPSYGPNAYAFDSDGELYASVEDGRIIKYDKPSNKFLTHAV
ASPIWNNALCENNTNQDLKPLCGRVYDFGFHYETQRLYIADCYFGLGFVG
PDGGHAIQLATSGDGVEFKWLYALAIDQQAGFVYVTDVSTKYDDRGVQDI
IRINDTTGRLIKYDPSTEEVTVLMKGLNIPGGTEVSKDGSFVLVGEFASH
RILKYWLKPKANTSEFLLKVRGPGNIKRTKDGDFWVASSDNNGITVTPRG
IRFDEFGNILEVVAIPLPYKGEHIEQVQEHDGALFVGSLFHEFVGILHNY
Ligand information
Ligand IDKWK
InChIInChI=1S/C15H22N2/c1-12(2)7-9-16-10-8-13-11-17-15-6-4-3-5-14(13)15/h3-6,11-12,16-17H,7-10H2,1-2H3
InChIKeyLNPTWYDXPVIVFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CCNCCc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.7CC(C)CCNCCc1c[nH]c2c1cccc2
FormulaC15 H22 N2
Name~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
ChEMBLCHEMBL1779178
DrugBank
ZINC
PDB chain6s5u 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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PDB6s5u Inverted Binding of Non-natural Substrates in Strictosidine Synthase Leads to a Switch of Stereochemical Outcome in Enzyme-Catalyzed Pictet-Spengler Reactions.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		E9 Y41
Binding residue
(residue number reindexed from 1)		E6 Y38
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016844 strictosidine synthase activity
Biological Process
GO:0009058 biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6s5u, PDBe:6s5u, PDBj:6s5u
PDBsum6s5u
PubMed31909617
UniProtQ94LW9

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