Structure of PDB 6c55 Chain A Binding Site BS01

Receptor Information

>6c55 Chain A (length=326) Species: 273036 (Staphylococcus aureus RF122)

TTVYYDQDVKTDALQGKKIAVVGYGSQGHAHAQNLKDNGYDVVIGIRPGR
SFDKAKEDGFDVFPVAEAVKQADVIMVLLPDEIQGDVYKNEIEPNLEKHN
ALAFAHGFNIHFGVIQPPADVDVFLVAPKGPGHLVRRTFVEGSAVPSLFG
IQQDASGQARNIALSYAKGIGATRAGVIETTFKEETETDLFGEQAVLCGG
VSKLIQSGFETLVEAGYQPELAYFEVLHEMKLIVDLMYEGGMENVRYSIS
NTAEFGDYVSGPRVITPDVKENMKAVLTDIQNGNFSNRFIEDNKNGFKEF
YKLREEQHGHQIEKVGRELREMMPFI

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 6c55 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6c55 Design, synthesis, in vitro activity and crystallisation of novel N-isopropyl-N-hydroxyoxamate derivatives as ketol-acid reductoisomerase (KARI) inhibitors
• Resolution: 2.09 Å
• Binding residue (original residue number in PDB): D190 E194
• Binding residue (residue number reindexed from 1): D189 E193
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K130 D190 E194
• Catalytic site (residue number reindexed from 1): K129 D189 E193
• Enzyme Commision number: 1.1.1.86: ketol-acid reductoisomerase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004455 ketol-acid reductoisomerase activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0050661 NADP 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

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:6c55, PDBe:6c55, PDBj:6c55
• PDBsum: 6c55
• UniProt: Q2YUF3|ILVC_STAAB Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)