Structure of PDB 3bny Chain A Binding Site BS01

Receptor Information
>3bny Chain A (length=294) 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
KHLSVVNDIYSYEKELYLCTSVQILAQEADVTAEAAKRVLFVMCREWELR
HQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSV
Ligand information
Ligand IDFPF
InChIInChI=1S/C15H27FO7P2/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(16)11-22-25(20,21)23-24(17,18)19/h7,9H,5-6,8,10-11H2,1-4H3,(H,20,21)(H2,17,18,19)/b13-9+,15-14-
InChIKeyDXHJZCKJWKWTCH-WISUYLHISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCCC(=C(COP(=O)(O)OP(=O)(O)O)F)C)C)C
ACDLabs 10.04F\C(=C(\C)CC\C=C(/C)CC\C=C(/C)C)COP(=O)(OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC(=CCC/C(=C/CC/C(=C(/CO[P@@](=O)(O)OP(=O)(O)O)\F)/C)/C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C(F)/CO[P@](O)(=O)O[P](O)(O)=O
FormulaC15 H27 F O7 P2
Name(2Z,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000058631599
PDB chain3bny 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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PDB3bny X-ray Crystallographic Studies of Substrate Binding to Aristolochene Synthase Suggest a Metal Ion Binding Sequence for Catalysis
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Y67 F153 N219 W308
Binding residue
(residue number reindexed from 1)		Y55 F141 N207 W285
Annotation score3
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 W285
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:3bny, PDBe:3bny, PDBj:3bny
PDBsum3bny
PubMed18385128
UniProtQ9UR08|ARIS_ASPTE Aristolochene synthase (Gene Name=Ari1)

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