Structure of PDB 1hxg Chain A Binding Site BS01

Receptor Information
>1hxg Chain A (length=534) Species: 4097 (Nicotiana tabacum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPVADFSPSLWGDQFLSFSIDNQVAEKYAKEIEALKEQTRNMLLATGMKL
ADTLNLIDTIERLGISYHFEKEIDDILDQIYNQNSNCNDLCTSALQFRLL
RQHGFNISPEIFSKFQDENGKFKESLASDVLGLLNLYEASHVRTHADDIL
EDALAFSTIHLESAAPHLKSPLREQVTHALEQCLHKGVPRVETRFFISSI
YDKEQSKNNVLLRFAKLDFNLLQMLHKQELAQVSRWWKDLDFVTTLPYAR
DRVVECYFSALGVYFEPQYSQARVMLVKTISMISIVDDTFDAYGTVKELE
AYTDAIQRWDINEIDRLPDYMKISYKAILDLYKDYEKELSSAGRSHIVCH
AIERMKEVVRNYNVESTWFIEGYTPPVSEYLSNALATTTYYYLATTSYLG
MKSATEQDFEWLSKNPKILEASVIIWRVIDDTATYEVEKSRGQIATGIEC
CMRDYGISTKEAMAKFQNMAETAWKDINEGLLRPTPVSTEFLTPILNLAR
IVEVTYIHNLDGYTHPEEVLKPHIINLLVDSIKI
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 chain1hxg Chain A Residue 616 [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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PDB1hxg Single Active Site Mutations Change the Specificity of a Sesquiterpene Cyclase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		D305 E379
Binding residue
(residue number reindexed from 1)		D291 E365
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) R250 S259 I280 D287 D291 T387 T388 T389 R427 D430 T434 E438 Y506 D511 Y513
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:1hxg, PDBe:1hxg, PDBj:1hxg
PDBsum1hxg
PubMed
UniProtQ40577|5EAS_TOBAC 5-epi-aristolochene synthase (Gene Name=EAS3)

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