Structure of PDB 1i74 Chain A Binding Site BS04

Receptor Information
>1i74 Chain A (length=309) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKILVFGHQNPDSDAIGSSMAYAYLKRQLGVDAQAVALGNPNEETAFVLD
YFGIQAPPVVKSAQAEGAKQVILTDHNEFQQSIADIREVEVVEVVDHHRV
ANFETANPLYMRLEPVGSASSIVYRLYKENGVAIPKEIAGVMLSGLISDT
LLLKSPTTHASDPAVAEDLAKIAGVDLQEYGLAMLKAGTNLASKTAAQLV
DIDAKTFELNGSQVRVAQVNTVDINEVLERQNEIEEAIKASQAANGYSDF
VLMITDILNSNSEILALGNNTDKVEAAFNFTLKNNHAFLAGAVSRKKQVV
PQLTESFNG
Ligand information
Ligand IDSO4
InChIInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyQAOWNCQODCNURD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[O-]
CACTVS 3.341[O-][S]([O-])(=O)=O
ACDLabs 10.04[O-]S([O-])(=O)=O
FormulaO4 S
NameSULFATE ION
ChEMBL
DrugBankDB14546
ZINC
PDB chain1i74 Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i74 Crystal structure of Streptococcus mutans pyrophosphatase: a new fold for an old mechanism.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H8 D12 D75 H97 H98 D149
Binding residue
(residue number reindexed from 1)		H8 D12 D75 H97 H98 D149
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.1: inorganic diphosphatase.
Gene Ontology
Molecular Function
GO:0004427 inorganic diphosphate phosphatase activity
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:1i74, PDBe:1i74, PDBj:1i74
PDBsum1i74
PubMed11525166
UniProtO68579|PPAC_STRMU Probable manganese-dependent inorganic pyrophosphatase (Gene Name=ppaC)

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