Structure of PDB 4iyg Chain A Binding Site BS01

Receptor Information
>4iyg Chain A (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 ID1HU
InChIInChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3
InChIKeyNCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CNCCc1c[nH]c2ccccc12
OpenEye OEToolkits 1.7.6CNCCc1c[nH]c2c1cccc2
ACDLabs 12.01c1cccc2c1c(cn2)CCNC
FormulaC11 H14 N2
Name2-(1H-indol-3-yl)-N-methylethanamine
ChEMBLCHEMBL348588
DrugBank
ZINCZINC000001995685
PDB chain4iyg 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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PDB4iyg Using Strictosidine Synthase to Prepare Novel Alkaloids.
Resolution2.702 Å
Binding residue
(original residue number in PDB)		V208 F226
Binding residue
(residue number reindexed from 1)		V177 F195
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E309
Catalytic site (residue number reindexed from 1) E278
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:4iyg, PDBe:4iyg, PDBj:4iyg
PDBsum4iyg
PubMed25850764
UniProtP68175|STSY_RAUSE Strictosidine synthase (Gene Name=STR1)

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