Structure of PDB 1hx9 Chain A Binding Site BS02

Receptor Information
>1hx9 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
IDTIERLGISYHFEKEIDDILDQIYNQDLCTSALQFRLLRQHGFNISPEI
FSKFQDENGKFKESLASDVLGLLNLYEASHVRTHADDILEDALAFSTIHL
ESAAPHLKSPLREQVTHALEQCLHKGVPRVETRFFISSIYDKEQSKNNVL
LRFAKLDFNLLQMLHKQELAQVSRWWKDLDFVTTLPYARDRVVECYFSAL
GVYFEPQYSQARVMLVKTISMISIVDDTFDAYGTVKELEAYTDAIQRWDI
NEIDRLPDYMKISYKAILDLYKDYEKELSSAGRSHIVCHAIERMKEVVRN
YNVESTWFIEGYTPPVSEYLSNALATTTYYYLATTSYLGMKSATEQDFEW
LSKNPKILEASVIICRVIDDTATYEVEKSRGQIATGIECCMRDYGISTKE
AMAKFQNMAETAWKDINEGLLRPTPVSTEFLTPILNLARIVEVTYIHNLD
GYTHPEEVLKPHIINLLVDSIKI
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 chain1hx9 Chain A Residue 758 [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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PDB1hx9 Single Active Site Mutations Change the Specificity of a Sesquiterpene Cyclase
Resolution3.5 Å
Binding residue
(original residue number in PDB)		D301 D305 E379
Binding residue
(residue number reindexed from 1)		D276 D280 E354
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R264 S273 I294 D301 D305 T401 T402 T403 R441 D444 T448 E452 Y520 D525 Y527
Catalytic site (residue number reindexed from 1) R239 S248 I269 D276 D280 T376 T377 T378 R416 D419 T423 E427 Y495 D500 Y502
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:1hx9, PDBe:1hx9, PDBj:1hx9
PDBsum1hx9
PubMed
UniProtQ40577|5EAS_TOBAC 5-epi-aristolochene synthase (Gene Name=EAS3)

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