Structure of PDB 8yl9 Chain I Binding Site BS05

Receptor Information

>8yl9 Chain I (length=346) Species: 104259 (Penicillium brasilianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DFLSGAFHYSDSVNPSKYSPRPSDYFGTLPFRTSRFEREAADVTADYLRK
WQKAVKADNPERKDLVFHGSTTTLGHFVSWAYPECIPDRVDLCTQICDFG
FYWDDVTDSVNVQENAEITQDLALALLSELTLGQRLEPKLEINKIVVQML
WGVLDKDRKSGLEMIKFWKGHLDGQAESAHNMSFEEYTKHRLSEVGARWA
VEVGCWSLGINLSREKKDSVAHFVNKGLLAAALMNDYYSFNKEFDEHQRA
GSMDRLQNGLGILMREYGYTETEARSILREEIRKGERAIMDGYIAWRESA
DSSSESHELNRYIVMIILMIGGITFWSSHASRYHRDDLTTAGDRAM

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

8yl9 Chain I 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	8yl9 Structural Insights into the Terpene Cyclization Domains of Two Fungal Sesterterpene Synthases and Enzymatic Engineering for Sesterterpene Diversification.
Resolution	2.75 Å
Binding residue (original residue number in PDB)	F78 G101 H172 W201 A202
Binding residue (residue number reindexed from 1)	F77 G100 H171 W199 A200
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.-

External links

PDB	RCSB:8yl9, PDBe:8yl9, PDBj:8yl9
PDBsum	8yl9
PubMed	38584136
UniProt	A0A2Z6AQX7\|PBSS_PENBI Sesterbrasiliatriene synthase PbSS (Gene Name=PbSS)

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