Structure of PDB 1vyf Chain A Binding Site BS01

Receptor Information
>1vyf Chain A (length=135) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMSSFLGKWKLSESHNFDAVMSKLGVSWATRQIGNTVTPTVTFTMDGDK
MTMLTESTFKNLSCTFKFGEEFDEKTSDGRNVKSVVEKNSESKLTQTQVD
PKNTTVIVREVDGDTMKTTVTVGDVTAIRNYKRLS
Ligand information
Ligand IDOLA
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
InChIKeyZQPPMHVWECSIRJ-KTKRTIGZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.341CCCCCCCCC=CCCCCCCCC(O)=O
CACTVS 3.341CCCCCCCC\C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCCCCC\C=C/CCCCCCCC(=O)O
FormulaC18 H34 O2
NameOLEIC ACID
ChEMBLCHEMBL8659
DrugBank
ZINCZINC000006845860
PDB chain1vyf Chain A Residue 1134 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vyf Schistosoma Mansoni Fatty Acid Binding Protein: Specificity and Functional Control as Revealed by Crystallographic Structure
Resolution1.85 Å
Binding residue
(original residue number in PDB)		R127 Y129
Binding residue
(residue number reindexed from 1)		R129 Y131
Annotation score3
Binding affinityMOAD: Kd=9nM
PDBbind-CN: -logKd/Ki=8.05,Kd=9nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005504 fatty acid binding
GO:0008289 lipid binding
Biological Process
GO:0015908 fatty acid transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1vyf, PDBe:1vyf, PDBj:1vyf
PDBsum1vyf
PubMed15476393
UniProtP29498|FABP_SCHMA 14 kDa fatty acid-binding protein

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