Structure of PDB 5eau Chain A Binding Site BS03

Receptor Information
>5eau Chain A (length=523) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPSLWGDQFLSFSIDNQVAEKYAKEIEALKEQTRNMLLATGMKLADTLNL
IDTIERLGISYHFEKEIDDILDQIYNQNSNCNDLCTSALQFRLLRQHGFN
ISPEIFSKFQDENGKFKESLASDVLGLLNLYEASHVRTHADDILEDALAF
STIHLESAAPHLKSPLREQVTHALEQCLHKGVPRVETRFFISSIYDKEQS
KNNVLLRFAKLDFNLLQMLHKQELAQVSRWWKDLDFVTTLPYARDRVVEC
YFWALGVYFEPQYSQARVMLVKTISMISIVDDTFDAYGTVKELEAYTDAI
QRWDINEIDRLPDYMKISYKAILDLYKDYEKELSSAGRSHIVCHAIERMK
EVVRNYNVESTWFIEGYTPPVSEYLSNALATTTYYYLATTSYLGMKSATE
QDFEWLSKNPKILEASVIICRVIDDTATYEVEKSRGQIATGIECCMRDYG
ISTKEAMAKFQNMAETAWKDINEGLLRPTPVSTEFLTPILNLARIVEVTY
IHNHPEKVLKPHIINLLVDSIKI
Ligand information
Ligand IDFFF
InChIInChI=1S/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10-
InChIKeyPXLMLAFPAPGGKK-GVCYOOEQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)=CCCC(C)=CCCC(=CCO[P](O)(=O)O[P](O)(O)=O)C(F)(F)F
CACTVS 3.341CC(C)=CCC/C(C)=C/CC/C(=C/CO[P@@](O)(=O)O[P](O)(O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(=CCC/C(=C/CC/C(=C/CO[P@](=O)(O)OP(=O)(O)O)/C(F)(F)F)/C)C
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C(F)(F)F)C)C
ACDLabs 10.04FC(F)(F)/C(=C\COP(=O)(OP(=O)(O)O)O)CC\C=C(/C)CC\C=C(/C)C
FormulaC15 H25 F3 O7 P2
NameTRIFLUOROFURNESYL DIPHOSPHATE
ChEMBL
DrugBankDB02808
ZINCZINC000002047050
PDB chain5eau Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5eau Structural basis for cyclic terpene biosynthesis by tobacco 5-epi-aristolochene synthase.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R264 W273 I294 D301 Y520
Binding residue
(residue number reindexed from 1)		R244 W253 I274 D281 Y500
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R264 W273 I294 D301 D305 T401 T402 T403 R441 D444 T448 E452 Y520
Catalytic site (residue number reindexed from 1) R244 W253 I274 D281 D285 T381 T382 T383 R421 D424 T428 E432 Y500
Enzyme Commision number 4.2.3.61: 5-epiaristolochene synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0016838 carbon-oxygen lyase activity, acting on phosphates
GO:0046872 metal ion binding
GO:0102698 5-epi-aristolochene synthase activity
Biological Process
GO:0006720 isoprenoid metabolic process
GO:0016102 diterpenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0051762 sesquiterpene biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5eau, PDBe:5eau, PDBj:5eau
PDBsum5eau
PubMed9295271
UniProtQ40577|5EAS_TOBAC 5-epi-aristolochene synthase (Gene Name=EAS3)

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