Structure of PDB 3qnl Chain A Binding Site BS01

Receptor Information
>3qnl Chain A (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 IDROA
InChIInChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
InChIKeyDOUMFZQKYFQNTF-WUTVXBCWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)Cc2cc(O)c(O)cc2
OpenEye OEToolkits 1.7.6c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O)O
CACTVS 3.385OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2
CACTVS 3.385OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2
OpenEye OEToolkits 1.7.6c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)O)O
FormulaC18 H16 O8
Name(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid;
Rosmarinic acid
ChEMBLCHEMBL324842
DrugBankDB16865
ZINCZINC000000899870
PDB chain3qnl 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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PDB3qnl Structural and Functional Studies of a Bothropic Myotoxin Complexed to Rosmarinic Acid: New Insights into Lys49-PLA(2) Inhibition.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		F3 K7 L10
Binding residue
(residue number reindexed from 1)		F3 K7 L10
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N28 G30 L32 H48 K49 Y52 Y73 D99
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:3qnl, PDBe:3qnl, PDBj:3qnl
PDBsum3qnl
PubMed22205953
UniProtP58399|PA2H1_BOTPI Basic phospholipase A2 homolog piratoxin-1

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