Structure of PDB 4kvi Chain C Binding Site BS01

Receptor Information

>4kvi Chain C (length=304) Species: 33178 (Aspergillus terreus)

LEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRV
TCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISR
GDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRA
RPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSK
HLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVL
FVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTL
RYSV

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: 4kvi Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kvi Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): D84 R169 N213 S217 K220 E221 R308 Y309
• Binding residue (residue number reindexed from 1): D77 R162 N206 S210 K213 E214 R301 Y302
• Annotation score: 5

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:4kvi, PDBe:4kvi, PDBj:4kvi
• PDBsum: 4kvi
• PubMed: 23905850
• UniProt: Q9UR08|ARIS_ASPTE Aristolochene synthase (Gene Name=Ari1)