Structure of PDB 1hxa Chain A Binding Site BS01

Receptor Information
>1hxa Chain A (length=528) 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
YFSALGVYFEPQYSQARVMLVKTISMISIVDDTFDAYGTVKELEAYTDAI
QRWDINEIDRLPDYMKISYKAILDLYKDYEKELSSAGRSHIVCHAIERMK
EVVRNYNVESTWFIEGYTPPVSEYLSNALATTTYYYLATTSYLGMKSATE
QDFEWLSKNPKILEASVIICRVIDDTATYEVEKSRGQIATGIECCMRDYG
ISTKEAMAKFQNMAETAWKDINEGLLRPTPVSTEFLTPILNLARIVEVTY
IHNLDGYTHPEEVLKPHIINLLVDSIKI
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 chain1hxa 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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PDB1hxa Single Active Site Mutations Change the Specificity of a Sesquiterpene Cyclase
Resolution2.32 Å
Binding residue
(original residue number in PDB)		D444 T448 E452
Binding residue
(residue number reindexed from 1)		D424 T428 E432
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) R244 S253 I274 D281 D285 T381 T382 T383 R421 D424 T428 E432 Y500 D505 Y507
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:1hxa, PDBe:1hxa, PDBj:1hxa
PDBsum1hxa
PubMed
UniProtQ40577|5EAS_TOBAC 5-epi-aristolochene synthase (Gene Name=EAS3)

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