Structure of PDB 7pcm Chain B Binding Site BS01

Receptor Information

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

NDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDD
RYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDG
ALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYF
DIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPA
LVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVAL
QGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDY
ASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAAQ

Ligand information

• Ligand ID: 7I3
• InChI: InChI=1S/C8H14O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5,9-10H,3-4H2,1-2H3,(H,11,12)/b7-6-
• InChIKey: MHACUELYCODFFE-SREVYHEPSA-N
• SMILES:
  CACTVS 3.385: CC(C)CC\C(O)=C(O)/C(O)=O
  OpenEye OEToolkits 2.0.7: CC(C)CCC(=C(C(=O)O)O)O
  OpenEye OEToolkits 2.0.7: CC(C)CC/C(=C(\C(=O)O)/O)/O
  CACTVS 3.385: CC(C)CCC(O)=C(O)C(O)=O
• Formula: C8 H14 O4
• Name: (Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid;
  (Z)-2,3-dihydroxy-6-methyl-hept-2-enoate
• PDB chain: 7pcm Chain A Residue 804

Receptor-Ligand Complex Structure

Structure summary

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