Structure of PDB 3dbm Chain A Binding Site BS02

Receptor Information
>3dbm Chain A (length=467) Species: 35935 (Parthenium argentatum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPLREIPGSYGIPFFQPIKDRLEYFYGTGGRDEYFRSRMQKYQSTVFRAN
MPPGPFVSSNPKVIVLLDAKSFPILFDVSKVEKKDLFTGTYMPSTKLTGG
YRVLSYLDPSEPRHAQLKNLLFFMLKNSSNRVIPQFETTYTELFEGLEAE
LAKNGKAAFNDVGEQAAFRFLGRAYFNSNPEETKLGTSAPTLISSWVLFN
LAPTLDLGLPWFLQEPLLHTFRLPAFLIKSTYNKLYDYFQSVATPVMEQA
EKLGVPKDEAVHNILFAVCFNTFGGVKILFPNTLKWIGLAGENLHTQLAE
EIRGAIKSYGDGNVTLEAIEQMPLTKSVVYESLRIEPPVPPQYGKAKSNF
TIESHDATFEVKKGEMLFGYQPFATKDPKVFDRPEEYVPDRFVGDGEALL
KYVWWSNGPETESPTVENKQCAGKDFVVLITRLFVIELFRRYDSFEIELG
ESPLGAAVTLTFLKRAS
Ligand information
Ligand IDHO2
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-WHLLTAFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\C=C\CCCCCCCC(=O)O)O
CACTVS 3.341CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCC/C=C/C=C/C(O)CCCCC
CACTVS 3.341CCCCC[C@H](O)/C=C/C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC(C=CC=CCCCCCCCC(=O)O)O
FormulaC18 H32 O3
Name(9E,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
ChEMBL
DrugBank
ZINCZINC000003870588
PDB chain3dbm 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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PDB3dbm Modes of heme binding and substrate access for cytochrome P450 CYP74A revealed by crystal structures of allene oxide synthase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S199 V202 G279 K282
Binding residue
(residue number reindexed from 1)		S194 V197 G274 K277
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:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016829 lyase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009695 jasmonic acid biosynthetic process
GO:0016125 sterol metabolic process
GO:0031408 oxylipin biosynthetic process
Cellular Component
GO:0009535 chloroplast thylakoid membrane
GO:0009941 chloroplast envelope

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3dbm, PDBe:3dbm, PDBj:3dbm
PDBsum3dbm
PubMed18787124
UniProtQ40778|C74A2_PARAR Allene oxide synthase (Gene Name=CYP74A2)

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