Structure of PDB 6aqj Chain B Binding Site BS04

Receptor Information
>6aqj Chain B (length=326) Species: 273036 (Staphylococcus aureus RF122) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTVYYDQDVKTDALQGKKIAVVGYGSQGHAHAQNLKDNGYDVVIGIRPGR
SFDKAKEDGFDVFPVAEAVKQADVIMVLLPDEIQGDVYKNEIEPNLEKHN
ALAFAHGFNIHFGVIQPPADVDVFLVAPKGPGHLVRRTFVEGSAVPSLFG
IQQDASGQARNIALSYAKGIGATRAGVIETTFKEETETDLFGEQAVLCGG
VSKLIQSGFETLVEAGYQPELAYFEVLHEMKLIVDLMYEGGMENVRYSIS
NTAEFGDYVSGPRVITPDVKENMKAVLTDIQNGNFSNRFIEDNKNGFKEF
YKLREEQHGHQIEKVGRELREMMPFI
Ligand information
Ligand ID40E
InChIInChI=1S/C5H9NO3/c1-3(2)6-4(7)5(8)9/h3H,1-2H3,(H,6,7)(H,8,9)
InChIKeyKBMFHCMLHQGQEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)NC(=O)C(=O)O
ACDLabs 12.01O=C(NC(C)C)C(=O)O
FormulaC5 H9 N O3
Nameoxo(propan-2-ylamino)acetic acid
ChEMBLCHEMBL4764445
DrugBank
ZINCZINC000004312755
PDB chain6aqj Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aqj Crystal Structures of Staphylococcus aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogues that Have Biocidal Activity.
Resolution1.373 Å
Binding residue
(original residue number in PDB)		P132 D190 E194
Binding residue
(residue number reindexed from 1)		P131 D189 E193
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6aqj, PDBe:6aqj, PDBj:6aqj
PDBsum6aqj
PubMed28975665
UniProtQ2YUF3|ILVC_STAAB Ketol-acid reductoisomerase (NADP(+)) (Gene Name=ilvC)

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