Structure of PDB 4kvd Chain A Binding Site BS03

Receptor Information
>4kvd Chain A (length=304) Species: 33178 (Aspergillus terreus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRV
TCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISR
GDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRA
RPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSK
HLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVL
FVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTL
RYSV
Ligand information
Ligand ID1SS
InChIInChI=1S/C14H25N/c1-11(2)12-6-8-14(3)7-5-9-15(4)13(14)10-12/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14+/m0/s1
InChIKeyHQXXDILNZLFDML-BFHYXJOUSA-O
SMILES
SoftwareSMILES
CACTVS 3.370C[NH+]1CCC[C]2(C)CC[CH](C[CH]12)C(C)=C
OpenEye OEToolkits 1.7.6CC(=C)[C@H]1CC[C@]2(CCC[NH+]([C@@H]2C1)C)C
OpenEye OEToolkits 1.7.6CC(=C)C1CCC2(CCC[NH+](C2C1)C)C
CACTVS 3.370C[NH+]1CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)=C
ACDLabs 12.01C=C(\C1CCC2(C(C1)[NH+](C)CCC2)C)C
FormulaC14 H26 N
Name(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
ChEMBL
DrugBank
ZINC
PDB chain4kvd Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4kvd Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L77 L80 F81 F147 V173 N213
Binding residue
(residue number reindexed from 1)		L70 L73 F74 F140 V166 N206
Annotation score1
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

View graph for
Molecular Function
External links
PDB RCSB:4kvd, PDBe:4kvd, PDBj:4kvd
PDBsum4kvd
PubMed23905850
UniProtQ9UR08|ARIS_ASPTE Aristolochene synthase (Gene Name=Ari1)

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