Structure of PDB 7pcg Chain B Binding Site BS01

Receptor Information

>7pcg Chain B (length=343) Species: 271848 (Burkholderia thailandensis E264)

NDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDD
RYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDG
ALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYF
DIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPA
LVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVAL
QGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDY
ASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQAP

Ligand information

• Ligand ID: 9TY
• InChI: InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
• InChIKey: FDKLLWKMYAMLIF-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)C1(CC1)C(O)=O
  ACDLabs 12.01: C(=O)(O)C1(C(O)=O)CC1
  OpenEye OEToolkits 2.0.6: C1CC1(C(=O)O)C(=O)O
• Formula: C5 H6 O4
• Name: cyclopropane-1,1-dicarboxylic acid
• ChEMBL: CHEMBL1993862
• ZINC: ZINC000000388470
• PDB chain: 7pcg Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7pcg Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
• Resolution: 1.9 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:7pcg, PDBe:7pcg, PDBj:7pcg
• PDBsum: 7pcg
• PubMed: 35906404
• UniProt: Q2T3G7