Structure of PDB 2dio Chain B Binding Site BS01

Receptor Information
>2dio Chain B (length=174) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVQELSVYEINELDRHSPKILKNAFSLMFGLGDLVPFTNKLYTGDLKKRV
GITAGLCVVIEHVPEKKGERFEATYSFYFGDYGHLSVQGPYLTYEDSFLA
ITGGAGIFEGAYGQVKLQQLVYPTKLFYTFYLKGLANDLPLELTGTPVPP
SKDIEPAPEAKALEPSGVISNYTN
Ligand information
Ligand IDEOD
InChIInChI=1S/C18H34O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyAHXFZOAYPPCFEB-DLBZAZTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC[C@H]1[C@H](O1)CCCCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCCC1C(O1)CCCCCCCCCCC(=O)O
CACTVS 3.341CCCCC[CH]1O[CH]1CCCCCCCCCCC(O)=O
CACTVS 3.341CCCCC[C@@H]1O[C@@H]1CCCCCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCCCCCC1OC1CCCCC
FormulaC18 H34 O3
Name11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID;
(+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID;
LEUKOTOXIN B;
(+-)-VERNOLIC ACID
ChEMBL
DrugBank
ZINC
PDB chain2dio Chain B Residue 401 [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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PDB2dio The Crystal Structure of Arabidopsis thaliana Allene Oxide Cyclase: Insights into the Oxylipin Cyclization Reaction
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E23 F43 V49 F51 N53 C71 Y89 Y105 Y136
Binding residue
(residue number reindexed from 1)		E9 F29 V35 F37 N39 C57 Y75 Y91 Y122
Annotation score1
Enzymatic activity
Enzyme Commision number 5.3.99.6: allene-oxide cyclase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0046423 allene-oxide cyclase activity
Biological Process
GO:0009695 jasmonic acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2dio, PDBe:2dio, PDBj:2dio
PDBsum2dio
PubMed17085685
UniProtQ9LS02|AOC2_ARATH Allene oxide cyclase 2, chloroplastic (Gene Name=AOC2)

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