Structure of PDB 7pcl Chain B Binding Site BS03

Receptor Information

>7pcl Chain B (length=341) Species: 271848 (Burkholderia thailandensis E264)

NDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDD
RYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDG
ALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYF
DIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPA
LVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVAL
QGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDY
ASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQ

Ligand information

• Ligand ID: 76I
• InChI: InChI=1S/C5H11NO4/c1-3(2)6(10)4(7)5(8)9/h3-4,7,10H,1-2H3,(H,8,9)/t4-/m0/s1
• InChIKey: SAXCDYFGYFOTMB-BYPYZUCNSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)N(C(C(=O)O)O)O
  CACTVS 3.385: CC(C)N(O)[CH](O)C(O)=O
  CACTVS 3.385: CC(C)N(O)[C@@H](O)C(O)=O
  OpenEye OEToolkits 2.0.7: CC(C)N([C@H](C(=O)O)O)O
• Formula: C5 H11 N O4
• Name: (2S)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid;
  2-hydroxy-2-(hydroxy(isopropyl)amino)acetate;
  (2S)-2-Hydroxy-2-[hydroxy(propan-2-yl)amino]acetic acid;
  87438397
• PDB chain: 7pcl Chain A Residue 805

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7pcl Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): D191 E195
• Binding residue (residue number reindexed from 1): D190 E194
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.86: ketol-acid reductoisomerase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004455 ketol-acid reductoisomerase activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0008652 amino acid biosynthetic process
• GO:0009082 branched-chain amino acid biosynthetic process
• GO:0009097 isoleucine biosynthetic process
• GO:0009099 L-valine biosynthetic process

External links

• PDB: RCSB:7pcl, PDBe:7pcl, PDBj:7pcl
• PDBsum: 7pcl
• PubMed: 35906404
• UniProt: Q2T3G7