Structure of PDB 3sdu Chain A Binding Site BS01

Receptor Information
>3sdu Chain A (length=780) Species: 46611 (Abies grandis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGYDLVHSLKSPYIDSSYRERAEVLVSEIKAMLNPAITGDGESMITPSAY
DTAWVARVPAIDGSARPQFPQTVDWILKNQLKDGSWGIQSHFLLSDRLLA
TLSCVLVLLKWNVGDLQVEQGIEFIKSNLELVKDETDQDSLVTDFEIIFP
SLLREAQSLRLGLPYDLPYIHLLQTKRQERLAKLSREEIYAVPSPLLYSL
EGIQDIVEWERIMEVQSQDGSFLSSPASTACVFMHTGDAKCLEFLNSVMI
KFGNFVPCLYPVDLLERLLIVDNIVRLGIYRHFEKEIKEALDYVYRHWNE
RGIGWGRLNPIADLETTALGFRLLRLHRYNVSPAIFDNFKDAFICSTGQF
NKDVASMLNLYRASQLAFPGENILDEAKSFATKYLREALEKSETSSAWNN
KQNLSQEIKYALKTSWHASVPRVEAKRYCQVYRPDYARIAKCVYKLPYVN
NEKFLELGKLDFNIIQSIHQEEMKNVTSWFRDSGLPLFTFARERPLEFYF
LVAAGTYEPQYAKCRFLFTKVACLQTVLDDMYDTYGTLDELKLFTEAVRR
WDLSFTENLPDYMKLCYQIYYDIVHEVAWEAEKEQGRELVSFFRKGWEDY
LLGYYEEAEWLAAEYVPTLDEYIKNGITSIGQRILLLSGVLIMDGQLLSQ
EALEKVDYPGRRVLTELNSLISRLADDTKTYKAEKARGELASSIECYMKD
HPECTEEEALDHIYSILEPAVKELTREFLKPDDVPFACKKMLFEETRVTM
VIFKDGDGFGVSKLEVKDHIKECLIEPLPL
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 chain3sdu Chain A Residue 819 [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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PDB3sdu Structure of a three-domain sesquiterpene synthase: a prospective target for advanced biofuels production.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		D566 D570
Binding residue
(residue number reindexed from 1)		D529 D533
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R529 L538 A559 D566 D570 S666 I667 G668 R710 D713 T717 E721 F790 D794 F796
Catalytic site (residue number reindexed from 1) R492 L501 A522 D529 D533 S629 I630 G631 R673 D676 T680 E684 F753 D757 F759
Enzyme Commision number 4.2.3.38: alpha-bisabolene synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0052681 alpha-bisabolene synthase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0016102 diterpenoid 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:3sdu, PDBe:3sdu, PDBj:3sdu
PDBsum3sdu
PubMed22153510
UniProtO81086|TPSD1_ABIGR Alpha-bisabolene synthase (Gene Name=ag1)

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