Structure of PDB 3cke Chain A Binding Site BS01

Receptor Information
>3cke Chain A (length=295) Species: 33178 (Aspergillus terreus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSR
VTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPIS
RGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTR
ARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCS
KHLSVVNDIYSYEKELYTLCTSVQILAQEADVTAEAAKRVLFVMCREWEL
RHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSV
Ligand information
Ligand IDFDF
InChIInChI=1S/C15H26F2O7P2/c1-13(7-4-8-15(11-16)12-17)5-3-6-14(2)9-10-23-26(21,22)24-25(18,19)20/h5,8-9H,3-4,6-7,10-12H2,1-2H3,(H,21,22)(H2,18,19,20)/b13-5+,14-9+
InChIKeyPVNRGYDHHSWPHV-HJAIQHMZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(/CCC=C(CF)CF)=C\CCC(/C)=C/CO[P@@](O)(=O)O[P](O)(O)=O
ACDLabs 10.04FC/C(=C\CCC(=C\CC/C(=C/COP(=O)(OP(=O)(O)O)O)C)\C)CF
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)CCC=C(CF)CF
OpenEye OEToolkits 1.5.0C/C(=C\CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C)/CCC=C(CF)CF
CACTVS 3.341CC(CCC=C(CF)CF)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
FormulaC15 H26 F2 O7 P2
Name(2E,6E)-12-fluoro-11-(fluoromethyl)-3,7-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000064446573
PDB chain3cke Chain A Residue 400 [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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PDB3cke X-ray Crystallographic Studies of Substrate Binding to Aristolochene Synthase Suggest a Metal Ion Binding Sequence for Catalysis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y67 F87 D90 F153 L184 N219 W308 R314 Y315
Binding residue
(residue number reindexed from 1)		Y55 F75 D78 F141 L172 N207 W286 R292 Y293
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=6.10,Ki=0.8uM
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 W286
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:3cke, PDBe:3cke, PDBj:3cke
PDBsum3cke
PubMed18385128
UniProtQ9UR08|ARIS_ASPTE Aristolochene synthase (Gene Name=Ari1)

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