Structure of PDB 8h6u Chain D Binding Site BS01

Receptor Information

>8h6u Chain D (length=337) Species: 40559 (Botrytis cinerea)

RPPFVRVPDLFGSIMSTKPVVNPNYFAAKARGDRWIARVMNFNKAVAARN
SKVDLCFLASMWAPDAPEDRLVMMLDWNHWVFLFDDQFDEGHLKEDPAAA
AEEVKQTIAIMGGNAPRYTAESNPIRYVFQQCWDRLKAVSSQEMQQRWID
QHKRYFDQLLVQVDQQVGGENFTRDVEAYMDLRRGTIGVYPAISLSEYGA
GVNVPQHVYDHPSLQECMKVSADLVTLVNDVLSYRKDLELGVDHNLMSLL
MQRDNLSAQQAVDVIGDMVNECYRRWYLALAELPSYGEKIDYNVMKFVEI
CRAVAQGNLYWSFQTGRYLGPEGHEVHETGIMYLPPA

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 8h6u Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8h6u Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis.
• Resolution: 2.78 Å
• Binding residue (original residue number in PDB): N246 S250
• Binding residue (residue number reindexed from 1): N229 S233
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.3.74: presilphiperfolanol synthase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0010334 sesquiterpene synthase activity
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0045338 farnesyl diphosphate metabolic process
• GO:0051762 sesquiterpene biosynthetic process

External links

• PDB: RCSB:8h6u, PDBe:8h6u, PDBj:8h6u
• PDBsum: 8h6u
• PubMed: 37018048
• UniProt: Q6WP50|BOT2_BOTFU Presilphiperfolan-8-beta-ol synthase (Gene Name=BOT2)