Structure of PDB 1xx1 Chain A Binding Site BS01

Receptor Information
>1xx1 Chain A (length=285) Species: 58217 (Loxosceles laeta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADNRRPIWNLAHMVNAVAQIPDFLDLGANALEADVTFKGSVPTYTYHGTP
CDFGRDCIRWEYFNVFLKTLREYTTPGNAKYRDGFILFVLDLKTGSLSND
QVRPAGENVAKELLQNYWNNGNNGGRAYVVLSLPDIGHYEFVRGFKEVLK
KEGHEDLLEKVGYDFSGPYLPSLPTLDATHEAYKKAGVDGHIWLSDGLTN
FSPLGDMARLKEAIKSRDSANGFINKIYYWSVDKVSTTKAALDVGVDGIM
TNYPNVLIGVLKESGYNDKYRLATYDDNPWETFKN
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain1xx1 Chain A Residue 9001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xx1 Structural basis for metal ion coordination and the catalytic mechanism of sphingomyelinases d
Resolution1.75 Å
Binding residue
(original residue number in PDB)		E32 D34 D91
Binding residue
(residue number reindexed from 1)		E32 D34 D91
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H12 E32 D34 H47 G48 D52 D91 K93 W230 D233 N252
Catalytic site (residue number reindexed from 1) H12 E32 D34 H47 G48 D52 D91 K93 W230 D233 N252
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xx1, PDBe:1xx1, PDBj:1xx1
PDBsum1xx1
PubMed15654080
UniProtQ8I914|A311_LOXLA Dermonecrotic toxin LlSicTox-alphaIII1i

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