Structure of PDB 8yla Chain B Binding Site BS03

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 IDPPV
InChIInChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
InChIKeyXPPKVPWEQAFLFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)O
CACTVS 3.341O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0OP(=O)(O)OP(=O)(O)O
FormulaH4 O7 P2
NamePYROPHOSPHATE
ChEMBLCHEMBL1160571
DrugBankDB04160
ZINCZINC000006827695
PDB chain8yla Chain B Residue 404 [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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PDB8yla Structural Insights into the Terpene Cyclization Domains of Two Fungal Sesterterpene Synthases and Enzymatic Engineering for Sesterterpene Diversification.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		R187 N231 S235 R238 E239 R324
Binding residue
(residue number reindexed from 1)		R180 N224 S228 R231 E232 R317
Annotation score5
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
PDBsum8yla
PubMed38584136
UniProtA1DN30|NFSS_NEOFI Sesterfisherol synthase (Gene Name=NfSS)

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