Structure of PDB 2ioh Chain B Binding Site BS01
Receptor Information
>2ioh Chain B (length=256) Species:
1396
(Bacillus cereus) [
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KIEAVIFDWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLRI
DHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASP
INGVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPD
DVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGV
ILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELES
VMEHIE
Ligand information
Ligand ID
PO4
InChI
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKey
NBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
Software
SMILES
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-]
Formula
O4 P
Name
PHOSPHATE ION
ChEMBL
DrugBank
DB14523
ZINC
PDB chain
2ioh Chain B Residue 320 [
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Receptor-Ligand Complex Structure
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PDB
2ioh
Diversification of function in the haloacid dehalogenase enzyme superfamily: The role of the cap domain in hydrolytic phosphoruscarbon bond cleavage.
Resolution
2.9 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 score
1
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:2ioh
,
PDBe:2ioh
,
PDBj:2ioh
PDBsum
2ioh
PubMed
17070898
UniProt
O31156
|PHNX_BACCE Phosphonoacetaldehyde hydrolase (Gene Name=phnX)
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