Structure of PDB 1rdf Chain B Binding Site BS02

Receptor Information
>1rdf Chain B (length=263) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIEAVIFDWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMPLLKI
DHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASP
INAVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPD
DVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGV
ILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELES
VMEHIEKQELIIS
Ligand information
Ligand IDESA
InChIInChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
InChIKeyCCIVGXIOQKPBKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCS(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)CC
CACTVS 3.341CC[S](O)(=O)=O
FormulaC2 H6 O3 S
NameETHANESULFONIC ACID
ChEMBL
DrugBankDB03635
ZINCZINC000003861350
PDB chain1rdf Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rdf Analysis of the substrate specificity loop of the HAD superfamily cap domain
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D12 A14 C22 T126 G127 Y128
Binding residue
(residue number reindexed from 1)		D8 A10 C18 T122 G123 Y124
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D12 A14 A45 M49 K53 H56 R160 D186
Catalytic site (residue number reindexed from 1) D8 A10 A41 M45 K49 H52 R156 D182
Enzyme Commision number 3.11.1.1: phosphonoacetaldehyde hydrolase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050194 phosphonoacetaldehyde hydrolase activity
Biological Process
GO:0019700 organic phosphonate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1rdf, PDBe:1rdf, PDBj:1rdf
PDBsum1rdf
PubMed15005616
UniProtO31156|PHNX_BACCE Phosphonoacetaldehyde hydrolase (Gene Name=phnX)

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