Structure of PDB 1icq Chain B Binding Site BS02

Receptor Information
>1icq Chain B (length=351) Species: 4081 (Solanum lycopersicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDKIPLMSPCKMGKFELCHRVVLAPLTRQRSYGYIPQPHAILHYSQRSTN
GGLLIGEATVISETGIGYKDVPGIWTKEQVEAWKPIVDAVHAKGGIFFCQ
IWHVGRVSNKDFQPNGEDPISCTDRGLTPQIMSNGIDIAHFTRPRRLTTD
EIPQIVNEFRVAARNAIEAGFDGVEIHGAHGYLIDQFMKDQVNDRSDKYG
GSLENRCRFALEIVEAVANEIGSDRVGIRISPFAHYNEAGDTNPTALGLY
MVESLNKYDLAYCHVVEPRESLVPMRKAYKGTFIVAGGYDREDGNRALIE
DRADLVAYGRLFISNPDLPKRFELNAPLNKYNRDTFYTSDPIVGYTDYPF
L
Ligand information
Ligand IDOPD
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)/t15-,16-/m1/s1
InChIKeyPMTMAFAPLCGXGK-HZPDHXFCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O
OpenEye OEToolkits 1.5.0CCC=CC[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
ACDLabs 10.04O=C1C=CC(CCCCCCCC(=O)O)C1C/C=C/CC
CACTVS 3.341CCC=CC[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O
FormulaC18 H28 O3
Name9R,13R-12-OXOPHYTODIENOIC ACID;
9R,13R-OPDA
ChEMBL
DrugBankDB03007
ZINC
PDB chain1icq Chain B Residue 504 [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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PDB1icq X-ray structure of 12-oxophytodienoate reductase 1 provides structural insight into substrate binding and specificity within the family of OYE.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T37 Q39 Y78 M142 S143 H187 H190 Y192 Y358
Binding residue
(residue number reindexed from 1)		T27 Q29 Y68 M132 S133 H177 H180 Y182 Y337
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) T37 H187 H190 Y192 R239 N247
Catalytic site (residue number reindexed from 1) T27 H177 H180 Y182 R229 N237
Enzyme Commision number 1.3.1.42: 12-oxophytodienoate reductase.
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016629 12-oxophytodienoate reductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0031408 oxylipin biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1icq, PDBe:1icq, PDBj:1icq
PDBsum1icq
PubMed11377202
UniProtQ9XG54|OPR1_SOLLC 12-oxophytodienoate reductase 1 (Gene Name=OPR1)

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