Structure of PDB 2ioh Chain A Binding Site BS01

Receptor Information
>2ioh Chain A (length=256) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIEAVIFDWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLRI
DHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASP
INGVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPD
DVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGV
ILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELES
VMEHIE
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain2ioh Chain A Residue 320 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ioh Diversification of function in the haloacid dehalogenase enzyme superfamily: The role of the cap domain in hydrolytic phosphoruscarbon bond cleavage.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		D12 A14 T126 G127 Y128
Binding residue
(residue number reindexed from 1)		D8 A10 T122 G123 Y124
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D12 A14 A45 M49 R53 H56 R160 D186
Catalytic site (residue number reindexed from 1) D8 A10 A41 M45 R49 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:2ioh, PDBe:2ioh, PDBj:2ioh
PDBsum2ioh
PubMed17070898
UniProtO31156|PHNX_BACCE Phosphonoacetaldehyde hydrolase (Gene Name=phnX)

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