Structure of PDB 7pct Chain A Binding Site BS03

Receptor Information

>7pct Chain A (length=339) Species: 271848 (Burkholderia thailandensis E264)

NDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDD
RYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDG
ALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYF
DIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPA
LVDLVETGFQVLVERGFNPKAALLEVYGSGQMGKMMLDGADIGLDEVVAL
QGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDY
ASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQA

Ligand information

• Ligand ID: Y3P
• InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-
• InChIKey: UWYVPFMHMJIBHE-UPHRSURJSA-N
• SMILES:
  CACTVS 3.385: OC(=O)/C=C(O)/C(O)=O
  CACTVS 3.385: OC(=O)C=C(O)C(O)=O
  OpenEye OEToolkits 2.0.7: C(=C(/C(=O)O)\O)\C(=O)O
  OpenEye OEToolkits 2.0.7: C(=C(C(=O)O)O)C(=O)O
• Formula: C4 H4 O5
• Name: (~{Z})-2-oxidanylbut-2-enedioic acid
• ZINC: ZINC000100066920
• PDB chain: 7pct Chain A Residue 804

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7pct Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): Q232 G253 S254 C257
• Binding residue (residue number reindexed from 1): Q231 G252 S253 C256
• 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:7pct, PDBe:7pct, PDBj:7pct
• PDBsum: 7pct
• PubMed: 35906404
• UniProt: Q2T3G7