Structure of PDB 1xxs Chain A Binding Site BS03

Receptor Information
>1xxs Chain A (length=122) Species: 98334 (Bothrops moojeni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFELGKMILQETGKNPAKSYGVYGCNCGVGGRGKPKDATDRCCYVHKCC
YKKLTGCDPKKDRYSYSWKDKTIVCGENNSCLKELCECDKAVAICLRENL
DTYNKKYRYNYLKPACKKADPC
Ligand information
Ligand IDSTE
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKeyQIQXTHQIDYTFRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)O
FormulaC18 H36 O2
NameSTEARIC ACID
ChEMBLCHEMBL46403
DrugBankDB03193
ZINCZINC000004978673
PDB chain1xxs Chain A Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xxs Structural insights for fatty acid binding in a Lys49-phospholipase A(2): crystal structure of myotoxin II from Bothrops moojeni complexed with stearic acid
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K7 Q11 Y75 W77
Binding residue
(residue number reindexed from 1)		K7 Q11 Y66 W68
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N28 G30 G32 H48 K49 Y52 Y73 D99
Catalytic site (residue number reindexed from 1) N27 G29 G31 H47 K48 Y51 Y64 D89
Enzyme Commision number 3.1.1.4: phospholipase A2.
Gene Ontology
Molecular Function
GO:0004623 phospholipase A2 activity
GO:0005509 calcium ion binding
GO:0005543 phospholipid binding
GO:0047498 calcium-dependent phospholipase A2 activity
GO:0090729 toxin activity
Biological Process
GO:0006644 phospholipid metabolic process
GO:0016042 lipid catabolic process
GO:0031640 killing of cells of another organism
GO:0035821 modulation of process of another organism
GO:0042130 negative regulation of T cell proliferation
GO:0042742 defense response to bacterium
GO:0050482 arachidonate secretion
GO:0050832 defense response to fungus
Cellular Component
GO:0005576 extracellular region

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Cellular Component
External links
PDB RCSB:1xxs, PDBe:1xxs, PDBj:1xxs
PDBsum1xxs
PubMed15760708
UniProtQ9I834|PA2H2_BOTMO Basic phospholipase A2 homolog myotoxin II

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