Structure of PDB 5eat Chain A Binding Site BS01

Receptor Information
>5eat Chain A (length=532) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VADFSPSLWGDQFLSFSIDNQVAEKYAQEIEALKEQTRSMLLATGRKLAD
TLNLIDIIERLGISYHFEKEIDEILDQIYNQNSNCNDLCTSALQFRLLRQ
HGFNISPEIFSKFQDENGKFKESLASDVLGLLNLYEASHVRTHADDILED
ALAFSTIHLESAAPHLKSPLREQVTHALEQCLHKGVPRVETRFFISSIYD
KEQSKNNVLLRFAKLDFNLLQMLHKQELAQVSRWWKDLDFVTTLPYARDR
VVECYFWALGVYFEPQYSQARVMLVKTISMISIVDDTFDAYGTVKELEAY
TDAIQRWDINEIDRLPDYMKISYKAILDLYKDYEKELSSAGRSHIVCHAI
ERMKEVVRNYNVESTWFIEGYTPPVSEYLSNALATTTYYYLATTSYLGMK
SATEQDFEWLSKNPKILEASVIICRVIDDTATYEVEKSRGQIATGIECCM
RDYGISTKEAMAKFQNMAETAWKDINEGLLRPTPVSTEFLTPILNLARIV
EVTYIHNLDGYTHPEEVLKPHIINLLVDSIKI
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain5eat Chain A Residue 851 [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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PDB5eat Structural basis for cyclic terpene biosynthesis by tobacco 5-epi-aristolochene synthase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D444 E452
Binding residue
(residue number reindexed from 1)		D428 E436
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R264 W273 I294 D301 D305 T401 T402 T403 R441 D444 T448 E452 Y520 D525 Y527
Catalytic site (residue number reindexed from 1) R248 W257 I278 D285 D289 T385 T386 T387 R425 D428 T432 E436 Y504 D509 Y511
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:5eat, PDBe:5eat, PDBj:5eat
PDBsum5eat
PubMed9295271
UniProtQ40577|5EAS_TOBAC 5-epi-aristolochene synthase (Gene Name=EAS3)

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