Structure of PDB 3gsh Chain A Binding Site BS03

Receptor Information
>3gsh Chain A (length=91) Species: 4513 (Hordeum vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNCGQVDSKMKPCLTYVQGGPGPSGECCNGVRDLHNQAQSSGDRQTVCNC
LKGIARGIHNLNLNNAASIPSKCNVNVPYTISPDIDCSRIY
Ligand information
Ligand IDASY
InChIInChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8+
InChIKeyIEQLMTRAAYQDSD-DHZHZOJOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCC=CCC(=O)CCCCCCCCC(O)=O
CACTVS 3.341CCCCC\C=C\CC(=O)CCCCCCCCC(O)=O
ACDLabs 10.04O=C(C/C=C/CCCCC)CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCC\C=C\CC(=O)CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCCC=CCC(=O)CCCCCCCCC(=O)O
FormulaC18 H32 O3
Name(12E)-10-oxooctadec-12-enoic acid
ChEMBL
DrugBank
ZINCZINC000101424794
PDB chain3gsh Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3gsh The crystal structure of oxylipin-conjugated barley LTP1 highlights the unique plasticity of the hydrophobic cavity of these plant lipid-binding proteins.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D7 M10 G53 I58 I81
Binding residue
(residue number reindexed from 1)		D7 M10 G53 I58 I81
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006869 lipid transport
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3gsh, PDBe:3gsh, PDBj:3gsh
PDBsum3gsh
PubMed19836358
UniProtP07597|NLTP1_HORVU Non-specific lipid-transfer protein 1 (Gene Name=LTP1)

[Back to BioLiP]