Structure of PDB 3dsj Chain A Binding Site BS02

Receptor Information
>3dsj Chain A (length=465) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPIRNIPGNYGLPIVGPIKDRWDYFYDQGAEEFFKSRIRKYNSTVYRVNM
PPGAFIAENPQVVALLDGKSFPVLFDVDKVEKKDLLTGTYMPSTELTGGY
RILSYLDPSEPKHEKLKNLLFFLLKSSRNRIFPEFQATYSELFDSLEKEL
SLKGKADFGGSSDGTAFNFLARAFYGTNPADTKLKADAPGLITKWVLFNL
HPLLSIGLPRVIEEPLIHTFSLPPALVKSDYQRLYEFFLESAGEILVEAD
KLGISREEATHNLLFATCFNTWGGMKILFPNMVKRIGRAGHQVHNRLAEE
IRSVIKSNGGELTMGAIEKMELTKSVVYECLRFEPPVTAQYGRAKKDLVI
ESHDAAFKVKAGEMLYGYQPLATRDPKIFDRADEFVPERFVGEEGEKLLR
HVLWSNGPETETPTVGNKQCAGKDFVVLVARLFVIEIFRRYDSFDIEVGT
SPLGSSVNFSSLRKA
Ligand information
Ligand ID243
InChIInChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
InChIKeyHNICUWMFWZBIFP-IRQZEAMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O
CACTVS 3.341CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCC/C=C\C=C\C(O)CCCCC
OpenEye OEToolkits 1.5.0CCCCCC(C=CC=CCCCCCCCC(=O)O)O
FormulaC18 H32 O3
Name(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
ChEMBLCHEMBL451721
DrugBankDB06926
ZINCZINC000004655397
PDB chain3dsj Chain A Residue 601 [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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PDB3dsj Structural insights into the evolutionary paths of oxylipin biosynthetic enzymes
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L137 L251 F320 N321 G324 V388 T389 A390
Binding residue
(residue number reindexed from 1)		L86 L200 F269 N270 G273 V337 T338 A339
Annotation score2
Enzymatic activity
Enzyme Commision number 4.2.1.92: hydroperoxide dehydratase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0009978 allene oxide synthase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016829 lyase activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0006952 defense response
GO:0009611 response to wounding
GO:0009620 response to fungus
GO:0009695 jasmonic acid biosynthetic process
GO:0009753 response to jasmonic acid
GO:0019373 epoxygenase P450 pathway
GO:0031407 oxylipin metabolic process
GO:0031408 oxylipin biosynthetic process
GO:0050832 defense response to fungus
Cellular Component
GO:0005739 mitochondrion
GO:0009507 chloroplast
GO:0009534 chloroplast thylakoid
GO:0009535 chloroplast thylakoid membrane
GO:0009536 plastid
GO:0009579 thylakoid
GO:0009941 chloroplast envelope
GO:0010287 plastoglobule

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3dsj, PDBe:3dsj, PDBj:3dsj
PDBsum3dsj
PubMed18716621
UniProtQ96242|CP74A_ARATH Allene oxide synthase, chloroplastic (Gene Name=CYP74A)

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