Structure of PDB 4cq7 Chain A Binding Site BS01

Receptor Information
>4cq7 Chain A (length=173) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQELSVYEINELDRHSPKILKNAFSLMFGLGDLVPFTNKLYTGDLKKRVG
ITAGLCVVIEHVPEKKGERFEATYSFYFGDYGHLSVQGPYLTYEDSFLAI
TGGAGIFEGAYGQVKLQQLVYPTKLFYTFYLKGLANDLPLELTGTPVPPS
KDIEPAPEAKALEPSGVISNYTN
Ligand information
Ligand IDWHW
InChIInChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1
InChIKeyPMTMAFAPLCGXGK-TTXFDSJOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O
CACTVS 3.385CC\C=C/C[C@@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O
OpenEye OEToolkits 1.7.6CC/C=C\C[C@@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O
OpenEye OEToolkits 1.7.6CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
ACDLabs 12.01O=C(O)CCCCCCCC1C=CC(=O)C1C\C=C/CC
FormulaC18 H28 O3
Name9S,13R-12-OXOPHYTODIENOIC ACID
ChEMBLCHEMBL3120607
DrugBank
ZINCZINC000013512454
PDB chain4cq7 Chain A Residue 189 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cq7 The Ligand-Bound Structures of the Aoc2 from A. Thaliana and the Implications for the Catalytic Mechanism
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E23 F51 N53 Y136 P137 T138 L140
Binding residue
(residue number reindexed from 1)		E8 F36 N38 Y121 P122 T123 L125
Annotation score5
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4cq7, PDBe:4cq7, PDBj:4cq7
PDBsum4cq7
PubMed
UniProtQ9LS02|AOC2_ARATH Allene oxide cyclase 2, chloroplastic (Gene Name=AOC2)

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