Structure of PDB 7pcg Chain A Binding Site BS03

Receptor Information
>7pcg Chain A (length=340) Species: 271848 (Burkholderia thailandensis E264) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDLIYQDEHASLQPLEGRTVAVIGYGIQGRAFAANLRDSGVAVRVGNIDD
RYFELARAEGHRVTNIAEAVAHADIVLLLIPDEAHGAVFDVDIAPNLRDG
ALLCVAHGHSLVQGDVRPLPGRDLAMLAPRMYGDPIRRYYLAGQGAPAYF
DIVADHTGRARDRVLAIARAVGFTRAGVMALGYRQETFLDLFQEQFLAPA
LVDLVETGFQVLVERGFNPKAALLEVYGSGEMGKMMLDGADIGLDEVVAL
QGSPTCQVGYHRWRGRTLPTAVRELAARVLDQIEGGDFSAYLKEQASNDY
ASLDDARRAALKRPLNVAHAQVRAAFRFPTEAAGGLYQAA
Ligand information
Ligand ID9TY
InChIInChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
InChIKeyFDKLLWKMYAMLIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1(CC1)C(O)=O
ACDLabs 12.01C(=O)(O)C1(C(O)=O)CC1
OpenEye OEToolkits 2.0.6C1CC1(C(=O)O)C(=O)O
FormulaC5 H6 O4
Namecyclopropane-1,1-dicarboxylic acid
ChEMBLCHEMBL1993862
DrugBank
ZINCZINC000000388470
PDB chain7pcg Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pcg Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E232 G253 S254 C257
Binding residue
(residue number reindexed from 1)		E231 G252 S253 C256
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7pcg, PDBe:7pcg, PDBj:7pcg
PDBsum7pcg
PubMed35906404
UniProtQ2T3G7

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