Structure of PDB 1mjw Chain A Binding Site BS01

Receptor Information
>1mjw Chain A (length=175) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLLNVPAGKDLPEDIYVVIEIPANADPIKYEIDKESGALFVNRFMSTAMF
YPCNYGYINHTLSLDGDPVDVLVPTPYPLQPGSVIRCRPVGVLKMTDEAG
EDAKLVAVPHSKLSKEYDHIKDVNDLPELLKAQIAHFFEHYKDLEKGKWV
KVEGWENAEAAKAEIVASFERAKNK
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 chain1mjw Chain A Residue 176 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mjw Three-dimensional structures of mutant forms of E. coli inorganic pyrophosphatase with Asp-->Asn single substitution in positions 42, 65, 70, and 97.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K29 R43 Y141 K142
Binding residue
(residue number reindexed from 1)		K29 R43 Y141 K142
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.1: inorganic diphosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004427 inorganic diphosphate phosphatase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050355 inorganic triphosphate phosphatase activity
Biological Process
GO:0006796 phosphate-containing compound metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1mjw, PDBe:1mjw, PDBj:1mjw
PDBsum1mjw
PubMed9668207
UniProtP0A7A9|IPYR_ECOLI Inorganic pyrophosphatase (Gene Name=ppa)

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