Structure of PDB 2oa6 Chain D Binding Site BS02

Receptor Information

>2oa6 Chain D (length=306) Species: 33178 (Aspergillus terreus)

SLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSR
VTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPIS
RGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTR
ARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCS
KHLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRV
LFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTT
LRYSVV

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 2oa6 Chain D Residue 4293

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2oa6 X-ray crystal structure of aristolochene synthase from Aspergillus terreus and evolution of templates for the cyclization of farnesyl diphosphate.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): D90 R175 N219 S223 K226 R314 Y315
• Binding residue (residue number reindexed from 1): D78 R163 N207 S211 K214 R302 Y303
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): Y67 F87 F153 K181 W308
• 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:2oa6, PDBe:2oa6, PDBj:2oa6
• PDBsum: 2oa6
• PubMed: 17261032
• UniProt: Q9UR08|ARIS_ASPTE Aristolochene synthase (Gene Name=Ari1)