Structure of PDB 8yl9 Chain I Binding Site BS04

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

PPV

InChI

InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)

InChIKey

XPPKVPWEQAFLFU-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)O
CACTVS 3.341	O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0	OP(=O)(O)OP(=O)(O)O

Formula

H4 O7 P2

Name

PYROPHOSPHATE

PDB chain

8yl9 Chain I Residue 404 [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)	D105 R193 N237 S241 K244 E245 R334 Y335
Binding residue (residue number reindexed from 1)	D104 R191 N235 S239 K242 E243 R332 Y333
Annotation score	5

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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