Structure of PDB 3lrj Chain B Binding Site BS01

Receptor Information
>3lrj Chain B (length=198) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPFERVELALDALREGRGVMVLDDNEGDMIFPAETMTVEQMALTIRHGSG
IVCLCITEDRRKQLDLPMMVENNTSAYGTGFTVTIEAAEGVTTGVSAADR
VTTVRAAIKDGAKPSDLNRPGHVFPLRAQAGGVLTRGGHTEATIDLMTLA
GFKPAGVLCELTNDDGTMARAPECIAFAGQHNMAVVTIEDLVAYRQAH
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 chain3lrj Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lrj Potential anti-bacterial drug target: structural characterization of 3,4-dihydroxy-2-butanone-4-phosphate synthase from Salmonella typhimurium LT2.
Resolution2.803 Å
Binding residue
(original residue number in PDB)		R150 G152 H153 T154
Binding residue
(residue number reindexed from 1)		R136 G138 H139 T140
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D42 C67 Y91 F95 E100 H136 H153 E174
Catalytic site (residue number reindexed from 1) D28 C53 Y77 F81 E86 H122 H139 E160
Enzyme Commision number 4.1.99.12: 3,4-dihydroxy-2-butanone-4-phosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0008686 3,4-dihydroxy-2-butanone-4-phosphate synthase activity
GO:0016829 lyase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0009231 riboflavin biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3lrj, PDBe:3lrj, PDBj:3lrj
PDBsum3lrj
PubMed20806221
UniProtP66032|RIBB_SALTY 3,4-dihydroxy-2-butanone 4-phosphate synthase (Gene Name=ribB)

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