Structure of PDB 4luu Chain A Binding Site BS03

Receptor Information
>4luu 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
HTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCEL
PDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHH
SLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAV
RANVGNMRNWFSSAYWFHHESGRYMVDSWDDRSTPPYVNN
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 chain4luu Chain A Residue 704 [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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PDB4luu Reprogramming the Chemodiversity of Terpenoid Cyclization by Remolding the Active Site Contour of epi-Isozizaene Synthase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L72 F95 F96 D99 F198 F332 H333 Y339
Binding residue
(residue number reindexed from 1)		L57 F80 F81 D84 F183 F317 H318 Y324
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F95 F96 D99 D103 R179 R194 F198 N240 S244 K247 E248 G251 F332 H333 R338
Catalytic site (residue number reindexed from 1) F80 F81 D84 D88 R164 R179 F183 N225 S229 K232 E233 G236 F317 H318 R323
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:4luu, PDBe:4luu, PDBj:4luu
PDBsum4luu
PubMed24517311
UniProtQ9K499|CYC1_STRCO Epi-isozizaene synthase (Gene Name=cyc1)

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