Structure of PDB 1sww Chain B Binding Site BS02

Receptor Information
>1sww 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]
KIEAVIFAWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLKI
DHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASP
INGVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPD
DVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGV
ILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELES
VMEHIEK
Ligand information
Ligand IDPOA
InChIInChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
InChIKeyYEMKIGUKNDOZEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)CC=O
OpenEye OEToolkits 1.5.0C(C=O)P(=O)(O)O
ACDLabs 10.04O=CCP(=O)(O)O
FormulaC2 H5 O4 P
NamePHOSPHONOACETALDEHYDE
ChEMBL
DrugBankDB03174
ZINC
PDB chain1sww Chain B Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1sww Investigation of metal ion binding in phosphonoacetaldehyde hydrolase identifies sequence markers for metal-activated enzymes of the HAD enzyme superfamily
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A12 W13 A14 T126 Y128 R160
Binding residue
(residue number reindexed from 1)		A8 W9 A10 T122 Y124 R156
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A12 A14 A45 M49 K53 H56 R160 D186
Catalytic site (residue number reindexed from 1) A8 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:1sww, PDBe:1sww, PDBj:1sww
PDBsum1sww
PubMed15109258
UniProtO31156|PHNX_BACCE Phosphonoacetaldehyde hydrolase (Gene Name=phnX)

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