Structure of PDB 8su5 Chain A Binding Site BS01

Receptor Information
>8su5 Chain A (length=340) Species: 100226 (Streptomyces coelicolor A3(2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPADKVEEYAD
GLCYTDLMAGYYLGAPDEVLQAIADYSAWFFVWDDRHDRDIVHGRAGAWR
RLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHF
HTVIEAYDREFHNRTRGIVPGVEEYLELRRLTTAHWIWTDLLEPSSGCEL
PDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHH
SLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAV
RANVGNMRNWFSSVYWFHHESGRYMVDSWDDRSTPPYVNN
Ligand information
Ligand IDBTM
InChIInChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1
InChIKeyVBQDSLGFSUGBBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC[N+](CC)(CC)Cc1ccccc1
ACDLabs 10.04c1ccccc1C[N+](CC)(CC)CC
FormulaC13 H22 N
NameN-benzyl-N,N-diethylethanaminium
ChEMBLCHEMBL1231492
DrugBank
ZINCZINC000001496993
PDB chain8su5 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

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PDB8su5 Reprogramming the Cyclization Cascade of epi -Isozizaene Synthase to Generate Alternative Terpene Products.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		F95 F96 D99 T197 T198 H333
Binding residue
(residue number reindexed from 1)		F80 F81 D84 T182 T183 H318
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.3.37: epi-isozizaene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0052680 epi-isozizaene synthase activity

View graph for
Molecular Function
External links
PDB RCSB:8su5, PDBe:8su5, PDBj:8su5
PDBsum8su5
PubMed37449555
UniProtQ9K499|CYC1_STRCO Epi-isozizaene synthase (Gene Name=cyc1)

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