Structure of PDB 4imb Chain A Binding Site BS01

Receptor Information
>4imb Chain A (length=301) 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
V
Ligand information
Ligand ID1ES
InChIInChI=1S/C11H14N2/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6-7,12H2,1H3
InChIKeyCAAGZPJPCKMFBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cccc2c1c(cn2C)CCN
CACTVS 3.370Cn1cc(CCN)c2ccccc12
OpenEye OEToolkits 1.7.6Cn1cc(c2c1cccc2)CCN
FormulaC11 H14 N2
Name2-(1-methyl-1H-indol-3-yl)ethanamine
ChEMBLCHEMBL3330641
DrugBank
ZINCZINC000000332736
PDB chain4imb Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4imb Using Strictosidine Synthase to Prepare Novel Alkaloids.
Resolution2.703 Å
Binding residue
(original residue number in PDB)		V208 E309
Binding residue
(residue number reindexed from 1)		V177 E278
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4imb, PDBe:4imb, PDBj:4imb
PDBsum4imb
PubMed25850764
UniProtP68175|STSY_RAUSE Strictosidine synthase (Gene Name=STR1)

[Back to BioLiP]