Structure of PDB 8h72 Chain B Binding Site BS02

Receptor Information
>8h72 Chain B (length=317) Species: 1314807 (Dendrothele bispora CBS 962.96) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFFIPDTLANWPWPRALNPAYEQCKADSAAWCEKYKAFSPKAQKAFNLC
DFNLLASLAYAHLPEDVNRVGCDLMNLFFVVDEHSVHVWVEIIMDALRNP
TKPRPDDEPIVGEISRTFWENAIKCLGPTSQKRFIETFETYLYAVIVQAD
DRFRDVDSYMVVRRDTIGAKPSFALLEHNMDLPDDVFNHPLLEDLRTWCI
DMLILGNDLCSYNVEQSRGDDGHNIVKLVMLQENIDLHGAMQYISDMHDD
LADKFLRNYKNMPSWGQPIDEWVTRYIEGLGNWVRANDAWSFESWRYFKY
DGLRIQKERWVELLPPA
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 chain8h72 Chain B Residue 402 [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]
PDB8h72 Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		I193 G194 A195 N233
Binding residue
(residue number reindexed from 1)		I167 G168 A169 N207
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.3.135: Delta(6)-protoilludene synthase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8h72, PDBe:8h72, PDBj:8h72
PDBsum8h72
PubMed37018048
UniProtA0A4S8MAF3|PROS_DENBC Delta(6)-protoilludene synthase K435DRAFT_659367 (Gene Name=K435DRAFT_659367)

[Back to BioLiP]