Structure of PDB 5imp Chain D Binding Site BS02

Receptor Information

>5imp Chain D (length=304) Species: 33178 (Aspergillus terreus)

LEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRV
TCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISR
GDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRA
RPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSK
HLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVL
FVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGAELWSQTTL
RYSV

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: 5imp Chain D Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5imp Probing the Role of Active Site Water in the Sesquiterpene Cyclization Reaction Catalyzed by Aristolochene Synthase.
• Resolution: 2.038 Å
• Binding residue (original residue number in PDB): N213 S217 E221
• Binding residue (residue number reindexed from 1): N206 S210 E214
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y61 F81 F147 K175 W302
• Catalytic site (residue number reindexed from 1): Y54 F74 F140 K168 W295
• 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:5imp, PDBe:5imp, PDBj:5imp
• PDBsum: 5imp
• PubMed: 27172425
• UniProt: Q9UR08|ARIS_ASPTE Aristolochene synthase (Gene Name=Ari1)