Structure of PDB 3i03 Chain A Binding Site BS01

Receptor Information
>3i03 Chain A (length=121) Species: 8726 (Bothrops jararacussu) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCC
YKKLTGCDPKKDRYSYSWKDKTIVCGENNPCLKELCECDKAVAICLRENL
GTYNKKYRYHLKPFCKKADPC
Ligand information
Ligand IDPBP
InChIInChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKeyFKJSFKCZZIXQIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385BrCC(=O)c1ccc(Br)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)CBr)Br
ACDLabs 12.01C(C(c1ccc(cc1)Br)=O)Br
FormulaC8 H6 Br2 O
Namep-Bromophenacyl bromide
ChEMBLCHEMBL142826
DrugBank
ZINCZINC000000028146
PDB chain3i03 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i03 Comparison between apo and complexed structures of bothropstoxin-I reveals the role of Lys122 and Ca(2+)-binding loop region for the catalytically inactive Lys49-PLA(2)s.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		G22 C28 G29 H47
Binding residue
(residue number reindexed from 1)		G22 C28 G29 H47
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:0008201 heparin 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:0042742 defense response to bacterium
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:3i03, PDBe:3i03, PDBj:3i03
PDBsum3i03
PubMed20371382
UniProtQ90249|PA2H1_BOTJR Basic phospholipase A2 homolog bothropstoxin-I

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