Structure of PDB 3lqu Chain A Binding Site BS01

Receptor Information
>3lqu Chain A (length=205) 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]
SFGTPFERVELALDALREGRGVMVLDDEDRENEGDMIFPAETMTVEQMAL
TIRHGSGIVCLCITEDRRKQLDLPMMVENNTSAYGTGFTVTIEAAEGVTT
GVSAADRVTTVRAAIKDGAKPSDLNRPGHVFPLRAQAGGVLTRGGHTEAT
IDLMTLAGFKPAGVLCELTNDDGTMARAPECIAFAGQHNMAVVTIEDLVA
YRQAH
Ligand information
Ligand ID5SP
InChIInChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1
InChIKeyFNZLKVNUWIIPSJ-RFZPGFLSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(OCC(O)C(O)C(=O)CO)(O)O
OpenEye OEToolkits 1.7.0C(C(C(C(=O)CO)O)O)OP(=O)(O)O
CACTVS 3.370OCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.370OCC(=O)[C@@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0C([C@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O
FormulaC5 H11 O8 P
Name5-O-phosphono-D-xylulose;
D-xylulose 5-phosphate
ChEMBL
DrugBankDB04034
ZINCZINC000030320708
PDB chain3lqu Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lqu Potential anti-bacterial drug target: structural characterization of 3,4-dihydroxy-2-butanone-4-phosphate synthase from Salmonella typhimurium LT2.
Resolution2.522 Å
Binding residue
(original residue number in PDB)		R37 E38 R150 G152 H153 T154 E174
Binding residue
(residue number reindexed from 1)		R30 E31 R143 G145 H146 T147 E167
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E38 D42 C67 Y91 F95 E100 H136 H153 E174
Catalytic site (residue number reindexed from 1) E31 D35 C60 Y84 F88 E93 H129 H146 E167
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:3lqu, PDBe:3lqu, PDBj:3lqu
PDBsum3lqu
PubMed20806221
UniProtP66032|RIBB_SALTY 3,4-dihydroxy-2-butanone 4-phosphate synthase (Gene Name=ribB)

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