Structure of PDB 3gsh Chain A Binding Site BS04

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 B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		H35 N76
Binding residue
(residue number reindexed from 1)		H35 N76
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006869 lipid transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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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)

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