Structure of PDB 8yla Chain B Binding Site BS04

Receptor Information

>8yla Chain B (length=323) Species: 331117 (Aspergillus fischeri NRRL 181) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VWEHSRPIADDTIKKTPSFTTLPIRINKQNDVADAATRRALRDWDYYLHD
ALISISELGNLGAFAYPEVPPERLAIVTYLTDLGILHDDGYEAMDMDQAR
TEHREFGALFDPHEQLPSRRGTRAAKLKKLVSQILLEAIRIDRDMGMYMF
DMYNKGWLSVAGGEGKVPQFKSVEEYQAYRRDDFGIRAFWPMVEFGMAMR
LSDEDKKLIEPVMEPIDKAIIWTNDYWSFDREYHESITNGSRLTNVVEVV
RQIENKSIDEAKAAVRQLLVNLEQQYLERKRAIYAQNPSIPSHLRKWIEV
VGITVAGTHFWASCSPRHHAWRN

Ligand information

Ligand ID

BTM

InChI

InChI=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

InChIKey

VBQDSLGFSUGBBE-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341 OpenEye OEToolkits 1.5.0	CC[N+](CC)(CC)Cc1ccccc1
ACDLabs 10.04	c1ccccc1C[N+](CC)(CC)CC

Formula

C13 H22 N

Name

N-benzyl-N,N-diethylethanaminium

PDB chain

8yla Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8yla Structural Insights into the Terpene Cyclization Domains of Two Fungal Sesterterpene Synthases and Enzymatic Engineering for Sesterterpene Diversification.
Resolution	1.3 Å
Binding residue (original residue number in PDB)	I92 W164 M199
Binding residue (residue number reindexed from 1)	I85 W157 M192
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.5.1.29: geranylgeranyl diphosphate synthase.
2.5.1.81: geranylfarnesyl diphosphate synthase.
4.2.3.176: sesterfisherol synthase.

External links

PDB	RCSB:8yla, PDBe:8yla, PDBj:8yla
PDBsum	8yla
PubMed	38584136
UniProt	A1DN30\|NFSS_NEOFI Sesterfisherol synthase (Gene Name=NfSS)

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