Structure of PDB 1rqn Chain B Binding Site BS01

Receptor Information
>1rqn Chain B (length=257) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIEAVIFDWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLKI
DHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASP
INAVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPD
DVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGV
ILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELES
VMEHIEK
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 chain1rqn Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rqn X-ray crystallographic and site-directed mutagenesis analysis of the mechanism of Schiff-base formation in phosphonoacetaldehyde hydrolase catalysis
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D12 A14 D186
Binding residue
(residue number reindexed from 1)		D8 A10 D182
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:1rqn, PDBe:1rqn, PDBj:1rqn
PDBsum1rqn
PubMed14670958
UniProtO31156|PHNX_BACCE Phosphonoacetaldehyde hydrolase (Gene Name=phnX)

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