Structure of PDB 3ls6 Chain A Binding Site BS02

Receptor Information

>3ls6 Chain A (length=205) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium)

SSFGTPFERVELALDALREGRGVMVLDDEDRENEGDMIFPAETMTVEQMA
LTIRHGSGIVCLCITEDRRKQLDLPMMVENNTSAYGTGFTVTIEAAEGVT
TGVSAADRVTTVRAAIKDGAKPSDLNRPGHVFPLRAQAGGVLTRGGHTEA
TIDLMTLAGFKPAGVLCELTNDDGTMARAPECIAFAGQHNMAVVTIEDLV
AYRQA

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 3ls6 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ls6 Potential anti-bacterial drug target: structural characterization of 3,4-dihydroxy-2-butanone-4-phosphate synthase from Salmonella typhimurium LT2.
• Resolution: 1.86 Å
• Binding residue (original residue number in PDB): E38 H153
• Binding residue (residue number reindexed from 1): E32 H147
• Annotation score: 1

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): E32 D36 C61 Y85 F89 E94 H130 H147 E168
• 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

External links

• PDB: RCSB:3ls6, PDBe:3ls6, PDBj:3ls6
• PDBsum: 3ls6
• PubMed: 20806221
• UniProt: P66032|RIBB_SALTY 3,4-dihydroxy-2-butanone 4-phosphate synthase (Gene Name=ribB)