Structure of PDB 4rw5 Chain A Binding Site BS02

Receptor Information
>4rw5 Chain A (length=278) Species: 58218 (Loxosceles intermedia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNRRPIWIMGAMVNAIGQIDEFVNLGANSIETDVSFDDNANPEYTYHGIP
CDCGRNCKKYENFNDFLKGLRSATTPGNSKYQEKLVLVVFDLKTGSLYDN
QANDAGKKLAKNLLQHYWNNGNNGGRAYIVLSIPDLNHYPLIKGFKDQLT
KDGHPELMDKVGHDFSGNDDIGDVGKAYKKAGITGHIWQSDGITNCLPRG
LSRVNAAVANRDSANGFINKVYYWTVDKRSTTRDALDAGVDGIMTNYPDV
ITDVLNEAAYKKKFRVATYDDNPWVTFK
Ligand information
Ligand IDOCA
InChIInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyWWZKQHOCKIZLMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)O
CACTVS 3.341CCCCCCCC(O)=O
FormulaC8 H16 O2
NameOCTANOIC ACID (CAPRYLIC ACID)
ChEMBLCHEMBL324846
DrugBankDB04519
ZINCZINC000001530416
PDB chain4rw5 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4rw5 Structural Insights into Substrate Binding of Brown Spider Venom Class II Phospholipases D.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		E32 H48 D92 K94 S133 S167 W225 M245
Binding residue
(residue number reindexed from 1)		E31 H47 D91 K93 S132 S166 W224 M244
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A12 E32 D34 H48 G49 D53 D92 K94 W225 D228 N247
Catalytic site (residue number reindexed from 1) A11 E31 D33 H47 G48 D52 D91 K93 W224 D227 N246
Enzyme Commision number 4.6.1.-
Gene Ontology
Molecular Function
GO:0008081 phosphoric diester hydrolase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0006629 lipid metabolic process
GO:0016042 lipid catabolic process
GO:0031640 killing of cells of another organism
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4rw5, PDBe:4rw5, PDBj:4rw5
PDBsum4rw5
PubMed25961401
UniProtP0CE82|A1HB2_LOXIN Dermonecrotic toxin LiSicTox-alphaIA1bii (Fragment)

[Back to BioLiP]