Structure of PDB 4yu7 Chain B Binding Site BS01

Receptor Information
>4yu7 Chain B (length=121) Species: 113192 (Bothrops pirajai) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCC
YKKLTGCNPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENL
GTYNKLYRYHLKPFCKKADDC
Ligand information
Ligand IDDHC
InChIInChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
InChIKeyQAIPRVGONGVQAS-DUXPYHPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C=CC(=O)O)O)O
ACDLabs 10.04O=C(O)\C=C\c1cc(O)c(O)cc1
CACTVS 3.341OC(=O)C=Cc1ccc(O)c(O)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1\C=C\C(=O)O)O)O
CACTVS 3.341OC(=O)\C=C\c1ccc(O)c(O)c1
FormulaC9 H8 O4
NameCAFFEIC ACID;
3,4-DIHYDROXYCINNAMIC ACID
ChEMBLCHEMBL145
DrugBankDB01880
ZINCZINC000000058172
PDB chain4yu7 Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yu7 Structural Basis for the Inhibition of a Phospholipase A2-Like Toxin by Caffeic and Aristolochic Acids.
Resolution1.647 Å
Binding residue
(original residue number in PDB)		K15 N16
Binding residue
(residue number reindexed from 1)		K15 N16
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N27 G29 L31 H47 K48 Y51 Y64 D89
Catalytic site (residue number reindexed from 1) N27 G29 L31 H47 K48 Y51 Y64 D89
Enzyme Commision number ?
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:0035821 modulation of process of another organism
GO:0042130 negative regulation of T cell proliferation
GO:0050482 arachidonate secretion
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yu7, PDBe:4yu7, PDBj:4yu7
PDBsum4yu7
PubMed26192963
UniProtP58399|PA2H1_BOTPI Basic phospholipase A2 homolog piratoxin-1

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