Structure of PDB 4dcf Chain B Binding Site BS01

Receptor Information
>4dcf Chain B (length=122) Species: 157546 (Bothrops brazili) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLVELGKMILQETGKNPAKSYGAYGCNCGVLGRGKPKDATDRCCYVHKCC
YKKLTDCDPKKDRYSYSWKDKTIVCGENNSCLKELCECDKAVAICLRENL
DTYNKKYRNNHLKPFCKKADPC
Ligand information
Ligand IDPG4
InChIInChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
InChIKeyUWHCKJMYHZGTIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		OCCOCCOCCOCCO
OpenEye OEToolkits 1.5.0C(COCCOCCOCCO)O
FormulaC8 H18 O5
NameTETRAETHYLENE GLYCOL
ChEMBLCHEMBL1235254
DrugBank
ZINCZINC000001591820
PDB chain4dcf Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dcf Crystallographic portrayal of different conformational states of a Lys49 phospholipase A2 homologue: insights into structural determinants for myotoxicity and dimeric configuration.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G6 P17 Y21 G29
Binding residue
(residue number reindexed from 1)		G6 P17 Y21 G29
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: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:4dcf, PDBe:4dcf, PDBj:4dcf
PDBsum4dcf
PubMed22584077
UniProtI6L8L6|PA2H1_BOTBZ Basic phospholipase A2 homolog 2

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