Structure of PDB 6s5q Chain A Binding Site BS01

Receptor Information
>6s5q Chain A (length=303) 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
RILKYWLKGPKANTSEFLLKVRGPGNIKRTKDGDFWVASSDNNGITVTPR
GIRFDEFGNILEVVAIPLPYKGEHIEQVQEHDGALFVGSLFHEFVGILHN
YKS
Ligand information
Ligand IDKWQ
InChIInChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1
InChIKeyXGCZMXRLVHTZLR-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH]1NCCc2c1[nH]c3ccccc23
CACTVS 3.385CC(C)C[C@@H]1NCCc2c1[nH]c3ccccc23
OpenEye OEToolkits 2.0.7CC(C)CC1c2c(c3ccccc3[nH]2)CCN1
OpenEye OEToolkits 2.0.7CC(C)C[C@H]1c2c(c3ccccc3[nH]2)CCN1
FormulaC15 H20 N2
Name(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
ChEMBL
DrugBank
ZINC
PDB chain6s5q Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s5q Inverted Binding of Non-natural Substrates in Strictosidine Synthase Leads to a Switch of Stereochemical Outcome in Enzyme-Catalyzed Pictet-Spengler Reactions.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		Y125 F200 H277 E279 L293 F294
Binding residue
(residue number reindexed from 1)		Y122 F197 H274 E276 L290 F291
Annotation score1
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:6s5q, PDBe:6s5q, PDBj:6s5q
PDBsum6s5q
PubMed31909617
UniProtQ94LW9

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