Structure of PDB 5in8 Chain B Binding Site BS02

Receptor Information

>5in8 Chain B (length=305) Species: 33178 (Aspergillus terreus)

HLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSR
VTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPIS
RGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAHTDRTR
ARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCS
KHLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRV
LFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTT
LRYSV

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: 5in8 Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5in8 Probing the Role of Active Site Water in the Sesquiterpene Cyclization Reaction Catalyzed by Aristolochene Synthase.
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): N213 S217 E221
• Binding residue (residue number reindexed from 1): N207 S211 E215
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y61 F81 F147 K175 W302
• Catalytic site (residue number reindexed from 1): Y55 F75 F141 K169 W296
• Enzyme Commision number: 4.2.3.9: aristolochene synthase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0045483 aristolochene synthase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:5in8, PDBe:5in8, PDBj:5in8
• PDBsum: 5in8
• PubMed: 27172425
• UniProt: Q9UR08|ARIS_ASPTE Aristolochene synthase (Gene Name=Ari1)